From d0f995043c587f89fa998e80e5a1117052588b6c Mon Sep 17 00:00:00 2001
From: Maximilian Scheurer <maximilian.scheurer@iwr.uni-heidelberg.de>
Date: Tue, 14 Dec 2021 22:08:07 +0100
Subject: [PATCH] try to finally make damn tests work :(

---
 adcc/ExcitedStates.py                         |    2 +
 .../gradients/test_functionality_gradients.py |   14 +-
 adcc/testdata/dump_fdiff_gradient.py          |   60 +-
 adcc/testdata/grad_dump.yml                   | 1553 ++++++++++-------
 adcc/testdata/static_data.py                  |   24 +
 adcc/workflow.py                              |   11 +-
 6 files changed, 956 insertions(+), 708 deletions(-)

diff --git a/adcc/ExcitedStates.py b/adcc/ExcitedStates.py
index 103217cd..1f42094a 100644
--- a/adcc/ExcitedStates.py
+++ b/adcc/ExcitedStates.py
@@ -222,6 +222,8 @@ def __add__(self, other):
     @mark_excitation_property()
     def total_energy(self):
         # TODO: excitation_energy_uncorrected for PE-ADC with postSCF
+        if self.method.level == 0:
+            return self.excitation_energy + self.reference_state.energy_scf
         return self.excitation_energy + self.ground_state.energy(self.method.level)
 
     @cached_property
diff --git a/adcc/gradients/test_functionality_gradients.py b/adcc/gradients/test_functionality_gradients.py
index 24b44f63..28763e54 100644
--- a/adcc/gradients/test_functionality_gradients.py
+++ b/adcc/gradients/test_functionality_gradients.py
@@ -22,6 +22,7 @@
 ## ---------------------------------------------------------------------
 import unittest
 import itertools
+import numpy as np
 
 import adcc
 import adcc.backends
@@ -52,20 +53,23 @@ def template_nuclear_gradient(self, molecule, basis, method, backend):
         grad_ref = gradient_data[molecule][basis][method]
 
         energy_ref = grad_ref["energy"]
-        grad_fdiff = grad_ref["gradient"]
-        
+        grad_fdiff = grad_ref["gradient"] 
         kwargs = grad_ref["config"]
+        conv_tol = kwargs["conv_tol"]
 
         scfres = cached_backend_hf(backend, molecule, basis, conv_tol=1e-13)
         if "adc" in method:
             # TODO: convergence needs to be very very tight...
             # so we want to make sure all vectors are tightly converged
+            n_limit = 2 # kwargs["n_singlets"]
+            kwargs["n_singlets"] = kwargs["n_singlets"] + 2
             state = adcc.run_adc(scfres, method=method, **kwargs)
-            for i, ee in enumerate(state.excitations):
+            for ee in state.excitations[:n_limit]:
                 grad = adcc.nuclear_gradient(ee)
-                assert_allclose(energy_ref[ee.index], ee.total_energy, atol=1e-10)
+                assert_allclose(energy_ref[ee.index], ee.total_energy, atol=conv_tol)
                 assert_allclose(
-                    grad_fdiff[ee.index], grad["Total"], atol=1e-7, err_msg=f'State {i} wrong.'
+                    grad_fdiff[ee.index], grad["Total"], atol=1e-7,
+                    err_msg=f'Gradient for state {ee.index} wrong.'
                 )
         else:
             # MP2 gradients
diff --git a/adcc/testdata/dump_fdiff_gradient.py b/adcc/testdata/dump_fdiff_gradient.py
index 16dd0deb..c4f996c6 100644
--- a/adcc/testdata/dump_fdiff_gradient.py
+++ b/adcc/testdata/dump_fdiff_gradient.py
@@ -27,9 +27,12 @@
 import yaml
 from tqdm import tqdm
 
-from pyscf import gto
+from pyscf import gto, lib
 
-from static_data import xyz
+from static_data import molecules
+
+adcc.set_n_threads(8)
+lib.num_threads(8)
 
 
 # prefactors_5p = np.array([1.0, -8.0, 8.0, -1.0]) / 12.0
@@ -56,14 +59,13 @@ def adc_energy(scfres, method, **kwargs):
 
 
 def mp_energy(scfres, method, **kwargs):
-    level = method[-1]
+    level = int(method[-1])
     refstate = adcc.ReferenceState(scfres)
     return adcc.LazyMp(refstate).energy(level)
 
 
 def fdiff_gradient(molecule, method, basis, step=1e-4, **kwargs):
-    molstring = xyz[molecule.name]
-    m = gto.M(atom=molstring, unit='Bohr', basis=basis,
+    m = gto.M(atom=molecule.xyz, unit='Bohr', basis=basis,
               spin=molecule.multiplicity - 1, charge=molecule.charge)
     coords = m.atom_coords().copy()
     elements = m.elements.copy()
@@ -72,16 +74,18 @@ def fdiff_gradient(molecule, method, basis, step=1e-4, **kwargs):
 
     # run unperturbed system
     scfres = adcc.backends.run_hf(
-        'pyscf', molstring, basis, conv_tol=conv_tol, conv_tol_grad=conv_tol,
+        'pyscf', molecule.xyz, basis, conv_tol=conv_tol, conv_tol_grad=conv_tol,
         charge=molecule.charge, multiplicity=molecule.multiplicity
     )
     if "adc" in method:
         en = adc_energy(scfres, method, **kwargs)
+        ngrad = len(en)
     else:
         en = mp_energy(scfres, method, **kwargs)
+        ngrad = 1
 
     natoms = len(elements)
-    grad = np.zeros((len(en), natoms, 3))
+    grad = np.zeros((ngrad, natoms, 3))
     at_c = list(itertools.product(range(natoms), range(3)))
     for i, c in tqdm(at_c):
         for f, p in zip(multipliers_9p, prefactors_9p):
@@ -106,47 +110,43 @@ def main():
         "ccpvdz",
     ]
     methods = [
-        # "mp2",
-        # "adc0",
+        "mp2",
+        "adc0",
         "adc1",
-        # "adc2",
-        # "cvs-adc0",
-        # "cvs-adc1",
-        # "cvs-adc2",
+        "adc2",
+        "cvs-adc0",
+        "cvs-adc1",
+        "cvs-adc2",
         # "cvs-adc2x",
     ]
-    Molecule = namedtuple("Molecule", ["name", "charge", "multiplicity"])
-    molecules = [
-        # Molecule("h2o", 0, 1),
-        # "h2s",
-        Molecule("cn", 0, 2),
-        # "ch2nh2",
-        # "hf",
-        # "formaldehyde"
+    molnames = [
+        "h2o",
+        "h2s",
     ]
+    mols = [m for m in molecules if m.name in molnames]
     ret = {
         "basissets": basissets,
         "methods": methods,
-        "molecules": molecules,
+        "molecules": molnames,
     }
-    config_excited = {"n_states": 3}
-    for molecule in molecules:
-        ret[molecule.name] = {}
+    config_excited = {"n_singlets": 3}
+    for molecule in mols:
+        molname = molecule.name
+        ret[molname] = {}
         for basis in basissets:
-            ret[molecule.name][basis] = {}
+            ret[molname][basis] = {}
             for method in methods:
                 kwargs = {
                     "conv_tol": 1e-10,
                 }
                 if "adc" in method:
                     kwargs.update(config_excited)
-                basename = f"{molecule.name}_{basis}_{method}"
+                basename = f"{molname}_{basis}_{method}"
                 print(f"Evaluating finite difference gradient for {basename}.")
 
-                # HACK
                 core_orbitals = None
                 if "cvs" in method:
-                    core_orbitals = 1
+                    core_orbitals = molecule.core_orbitals
                 kwargs["core_orbitals"] = core_orbitals
                 en, grad = fdiff_gradient(molecule, method, basis, **kwargs)
                 if isinstance(en, np.ndarray):
@@ -156,7 +156,7 @@ def main():
                     "gradient": np.squeeze(grad).tolist(),
                     "config": kwargs,
                 }
-                ret[molecule][basis][method] = cont
+                ret[molname][basis][method] = cont
     with open("grad_dump.yml", "w") as yamlout:
         yaml.safe_dump(ret, yamlout)
 
diff --git a/adcc/testdata/grad_dump.yml b/adcc/testdata/grad_dump.yml
index f24064ae..f7f22b0a 100644
--- a/adcc/testdata/grad_dump.yml
+++ b/adcc/testdata/grad_dump.yml
@@ -1,717 +1,928 @@
-formaldehyde:
+basissets:
+- sto3g
+- ccpvdz
+h2o:
   ccpvdz:
+    adc0:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
+      energy:
+      - -75.34687593732811
+      - -75.28099897302941
+      - -75.27790714502403
+      gradient:
+      - - - 0.05781772689988429
+          - -6.14363671047613e-10
+          - 0.0412469571820111
+        - - -0.0010630944025251665
+          - 4.965841071680188e-10
+          - -0.060199276416369685
+        - - -0.056754632418687834
+          - -5.188667273614556e-10
+          - 0.018952317754155956
+      - - - 0.01311645154009966
+          - -6.630216375924647e-10
+          - 0.009581871548107301
+        - - 0.05172148960400591
+          - 2.2282620193436742e-10
+          - -0.08735981985000763
+        - - -0.06483794088308059
+          - -1.6189005691558123e-10
+          - 0.07777794693947726
+      - - - 0.03587021910561816
+          - -6.070877134334296e-10
+          - 0.025914352325344225
+        - - 0.007818774688075791
+          - 3.424247552175075e-10
+          - -0.04966127915349716
+        - - -0.043688994054264185
+          - -3.1468516681343317e-10
+          - 0.023746925161503896
     adc1:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
       energy:
-      - -113.70558203635709
-      - -113.50558431199366
-      - -113.49341052539295
-      - -113.4921906128972
-      - -113.43838517589901
+      - -75.68543998437548
+      - -75.61931016176952
+      - -75.59868950258502
       gradient:
-      - - - 0.004440058954060078
-          - -0.08440320886438712
-          - 0.061171111461590044
-        - - -0.0046579049521824345
-          - 0.08556581632001325
-          - -0.06425038322049659
-        - - -0.00018499072757549584
-          - -0.003402824906515889
-          - -0.002396157040493563
-        - - 0.00040283604175783694
-          - 0.002240217392682098
-          - 0.0054754264710936695
-      - - - 0.014108372910413891
-          - -0.26049620006233454
-          - 0.19367707810306456
-        - - -0.012959809566382319
-          - 0.2366245447192341
-          - -0.17844389395031612
-        - - -0.0014201861922629178
-          - 0.0031937859166646376
-          - -0.018929093901533633
-        - - 0.0002716220624279231
-          - 0.020677869601058774
-          - 0.003695907857036218
-      - - - 0.01106323792191688
-          - -0.20612725264800247
-          - 0.1539881363278255
-        - - -0.012415087621775456
-          - 0.22842276237497572
-          - -0.17184760025702417
-        - - 4.062271909788251e-05
-          - -0.018368309567449614
-          - 0.00045038078678771853
-        - - 0.0013112259184708819
-          - -0.003927204335923307
-          - 0.017409080843208358
-      - - - -0.007417373723001219
-          - 0.13012286479352042
-          - -0.10184336615202483
-        - - 0.004234577005263418
-          - -0.07607176668534521
-          - 0.05810191675845999
-        - - -0.001716892686090432
-          - -0.0594009895430645
-          - -0.02237362222513184
-        - - 0.004899689141893759
-          - 0.005349896222469397
-          - 0.06611506904300768
-      - - - 0.003353650274220854
-          - -0.0640643189108232
-          - 0.04545981872070115
-        - - -0.009704219817649573
-          - 0.1790985528350575
-          - -0.13405693606182467
-        - - 0.001255770490388386
-          - -0.07730495402938686
-          - 0.018640203212271444
-        - - 0.005094795822515152
-          - -0.037729280651547015
-          - 0.0699569108983269
+      - - - 0.09274009261753235
+          - -3.283275873400271e-10
+          - 0.06558011171182443
+        - - -0.002630220946684858
+          - 5.6843418860808015e-11
+          - -0.09467176255839149
+        - - -0.09010987054125508
+          - -4.3519321479834616e-10
+          - 0.029091648981648177
+      - - - 0.10931799067202519
+          - -2.455635694786906e-10
+          - 0.07809554580808253
+        - - -0.0066607078210836335
+          - -1.000444171950221e-11
+          - -0.10735300815713344
+        - - -0.102657282302971
+          - -4.197318048682064e-10
+          - 0.029257460409098712
+      - - - 0.011670265368593391
+          - -1.1732481652870774e-10
+          - 0.008451193038126803
+        - - 0.056844835021365725
+          - -3.501554601825774e-11
+          - -0.09296221982503994
+        - - -0.0685150996455377
+          - -1.268745108973235e-10
+          - 0.08451102455637738
     adc2:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
       energy:
-      - -114.04108709429852
-      - -113.90116030505898
-      - -113.84093754181639
-      - -113.83275876700296
-      - -113.78729359707486
+      - -75.92967540826557
+      - -75.8549979011574
+      - -75.84309170418113
       gradient:
-      - - - 0.00795411376748234
-          - -0.14761182830261532
-          - 0.10940460005076602
-        - - -0.00861854647519067
-          - 0.15725425074924715
-          - -0.11885035762679763
-        - - -0.00038722751196473837
-          - -0.011867678796988912
-          - -0.004902817323454656
-        - - 0.0010516593320062384
-          - 0.002225256263045594
-          - 0.014348573065944947
-      - - - 0.0022481144114863127
-          - -0.04510061517066788
-          - 0.03181697831314523
-        - - -0.0042847725708270445
-          - 0.07931772326992359
-          - -0.059501681782421656
-        - - -0.002496956309187226
-          - -0.05234425392700359
-          - -0.03315452564856969
-        - - 0.004533617960987613
-          - 0.01812714702100493
-          - 0.060839227138785645
-      - - - 0.012822667238651775
-          - -0.23806948866695166
-          - 0.17628057644469664
-        - - -0.012922618945594877
-          - 0.23657256651495118
-          - -0.17811991584312636
-        - - -0.0011136162065668032
-          - -0.011240343621466309
-          - -0.014638555672718212
-        - - 0.001213567695231177
-          - 0.01273726558429189
-          - 0.016477893106639385
-      - - - 0.006636413134401664
-          - -0.12150684717926197
-          - 0.09214128745952621
-        - - -0.007791586889652535
-          - 0.13977801451983396
-          - -0.10773590055759996
-        - - -0.0020652523526223376
-          - -0.03424370722495951
-          - -0.02755755910766311
-        - - 0.0032204291637754068
-          - 0.015972540670190938
-          - 0.04315217011026107
-      - - - 0.013698791502974927
-          - -0.251412856116076
-          - 0.1891322702722391
-        - - -0.014349782286444679
-          - 0.26074345722736325
-          - -0.1981027886213269
-        - - -0.0005066021985840052
-          - -0.012612845370313153
-          - -0.006683660205453634
-        - - 0.0011628166976151988
-          - 0.0032822444336488843
-          - 0.01565417618257925
-    mp2:
-      energy: -114.19562447602232
+      - - - 0.11448501872291672
+          - -1.1223164619877934e-09
+          - 0.08113867664314967
+        - - -0.008900642837943451
+          - -6.416485121008009e-10
+          - -0.1090567956907762
+        - - -0.1055843749622909
+          - -4.324647306930274e-10
+          - 0.02791811763563601
+      - - - 0.11318148765349179
+          - -1.2523742043413222e-09
+          - 0.08065584009500526
+        - - -0.004472615006761771
+          - -8.126335160341114e-10
+          - -0.1143742844665212
+        - - -0.10870887149940245
+          - -4.1382008930668235e-10
+          - 0.033718443040925195
+      - - - 0.022055652611925325
+          - -1.0786607163026929e-09
+          - 0.015903128517948062
+        - - 0.0509841249809142
+          - -1.0136318451259285e-09
+          - -0.09580103724010769
+        - - -0.0730397764305053
+          - -2.97859514830634e-10
+          - 0.0798979071209942
+    cvs-adc0:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
+      energy:
+      - -55.29234315857766
+      - -55.22337436627359
+      - -54.66716620632244
       gradient:
-      - - 0.0006307709263637662
-        - -0.019193962754798122
-        - 0.009753386213560589
-      - - -0.0019824629416689277
-        - 0.039011894245049916
-        - -0.027773341484135017
-      - - -0.00016380085435230285
-        - -0.018570978703792207
-        - -0.0022151207958813757
-      - - 0.001515490803285502
-        - -0.0012469533103285357
-        - 0.020235072865034454
-  sto3g:
-    adc1:
+      - - - -0.013647945610046008
+          - 2.078195393551141e-10
+          - -0.009335994141338233
+        - - 0.00570650654617566
+          - -2.0395418687257916e-10
+          - 0.006095206725376556
+        - - 0.007941438532270695
+          - -7.580638339277357e-10
+          - 0.00324078498556446
+      - - - -0.035595453415908196
+          - 1.680291461525485e-10
+          - -0.024668598871357972
+        - - 0.0145883755540126
+          - -2.6284396881237626e-10
+          - 0.016633203791798223
+        - - 0.021007076980367856
+          - -7.032667781459168e-10
+          - 0.008035392225338
+      - - - 0.2956047727548139
+          - 2.589786163298413e-10
+          - 0.20220451008071905
+        - - -0.11422410300747288
+          - -3.9904080040287226e-10
+          - -0.14526787512227202
+        - - -0.18138067044901618
+          - -7.826201908756047e-10
+          - -0.056936637569378945
+    cvs-adc1:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
       energy:
-      - -112.35215847657514
-      - -112.19031679061341
-      - -111.99509653412369
-      - -111.88323868990281
-      - -111.83938478075873
+      - -55.76235801206998
+      - -55.74423117768519
+      - -55.238855751295425
       gradient:
-      - - - 134.86789705506817
-          - -0.034582075124490075
-          - 0.020427761948667467
-        - - 134.86667057021987
-          - 0.052714954770635813
-          - -0.03787164441018831
-        - - 0.00025331013603135943
-          - -0.01337217444961425
-          - 0.0032829746487550437
-        - - 0.0010667957249097526
-          - -0.004760705487569794
-          - 0.014160908656776883
-      - - - 297.5504788887192
-          - -0.034582075124490075
-          - 0.02042776206508279
-        - - 297.55109127634205
-          - -1078.7981471754028
-          - -0.03787164441018831
-        - - 0.00025331013603135943
-          - -0.01337217444961425
-          - 0.0032829746487550437
-        - - 0.0010667956084944308
-          - -0.004760705487569794
-          - 0.014160908656776883
-      - - - 390.76501749145973
-          - -0.034582075124490075
-          - 0.020427761948667467
-        - - 390.7668319265358
-          - -2380.202243736072
-          - -0.03787164441018831
-        - - 0.00025331013603135943
-          - -0.01337217444961425
-          - 0.0032829746342031285
-        - - 0.0010667956084944308
-          - -0.004760705487569794
-          - 0.014160908889607526
-      - - - -786.4960951929388
-          - -0.20038470218423754
-          - 0.14833348176034633
-        - - 292.43344181386055
-          - -2046.8663960878475
-          - -0.1458953901892528
-        - - 0.00011068112507928163
-          - 0.005674898813595064
-          - 0.0014126732130534947
-        - - -0.0002842362300725654
-          - 0.0014252170512918383
-          - -0.003850776600302197
-      - - - -2099.6204833368683
-          - -0.3076474006084027
-          - 0.22782272301265039
-        - - 280.7667978423997
-          - -1037.8032912445778
-          - -0.21819978098210413
-        - - -0.0010586392600089312
-          - 0.0016113087913254276
-          - -0.01425015923450701
-        - - 0.00035280417068861425
-          - 0.016332442552084103
-          - 0.004627213449566625
-    adc2:
+      - - - 0.11375777869693593
+          - -7.519247446907684e-10
+          - 0.0750635761171452
+        - - -0.006232491267837759
+          - -7.480593922082335e-10
+          - -0.10649733538957662
+        - - -0.10752528617581447
+          - -1.5120349416974932e-10
+          - 0.031433756529395396
+      - - - 0.13675109445330236
+          - -6.536993168992922e-10
+          - 0.10287793852785398
+        - - -0.01013374691115132
+          - -7.294147508218884e-10
+          - -0.13692999088675606
+        - - -0.126617346219291
+          - -1.3164935808163136e-10
+          - 0.034052049356205316
+      - - - -0.03586818460098584
+          - -6.737082003382966e-10
+          - -0.025053269779391485
+        - - 0.028073503252926457
+          - -6.759819370927289e-10
+          - -0.001954445516503256
+        - - 0.007794682884650683
+          - -2.2646418074145913e-10
+          - 0.027007712356862612
+    cvs-adc2:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
       energy:
-      - -112.29308371327538
-      - -112.08687577389874
-      - -111.95501913710211
-      - -111.94227341486139
-      - -111.90760777025828
+      - -56.46332440074828
+      - -56.39198974450136
+      - -55.93190966430338
       gradient:
-      - - - 0.013361435267142951
-          - -0.24680471101601142
-          - 0.1840638013818534
-        - - -0.014295267901616171
-          - 0.26064838070305996
-          - -0.19721643527736887
-        - - -0.0002812701713992283
-          - -0.014264499128330499
-          - -0.003434756348724477
-        - - 0.0012151370465289801
-          - 0.0004208378813927993
-          - 0.016587377016549
-      - - - 0.014545091849868186
-          - -0.27108486875658855
-          - 0.20018935947155114
-        - - -0.015414420442539267
-          - 0.2825872143293964
-          - -0.2125983986479696
-        - - -0.001122399786254391
-          - -0.021760659903520718
-          - -0.014614149200497195
-        - - 0.0019917527242796496
-          - 0.010258322567096911
-          - 0.02702318166848272
-      - - - 0.015574866061797366
-          - -0.2841585915739415
-          - 0.21446659980574623
-        - - -0.020418328887899406
-          - 0.3722419853147585
-          - -0.2819262643606635
-        - - -0.0001184115099022165
-          - -0.06981211320089642
-          - -0.00022668807650916278
-        - - 0.004961850616382435
-          - -0.018271274529979564
-          - 0.06768634595209733
-      - - - 0.008447872693068348
-          - -0.15336673270212486
-          - 0.11524418441695161
-        - - -0.016566408987273462
-          - 0.30309375702927355
-          - -0.2287056674977066
-        - - 0.0015225222159642726
-          - -0.10094543961167801
-          - 0.022824064188171178
-        - - 0.006595998158445582
-          - -0.04878158635983709
-          - 0.0906374234764371
-      - - - 0.00431169880903326
-          - -0.08202417510619853
-          - 0.0608073133189464
-        - - -0.013763464201474562
-          - 0.25251537734584417
-          - -0.19093284106929787
-        - - -0.013066680257907137
-          - -0.26406628522090614
-          - -0.17279423588479403
-        - - 0.0225185089657316
-          - 0.09357509708206635
-          - 0.3029197411815403
+      - - - 0.06425007316829578
+          - -6.546088116010651e-10
+          - 0.045520457711972995
+        - - -0.0016864032024841435
+          - 1.2848886399297044e-09
+          - -0.0658671106048132
+        - - -0.06256367150149345
+          - -1.296257323701866e-09
+          - 0.020346652008356614
+      - - - 0.05899445178715723
+          - 1.1323209037072957e-10
+          - 0.042361969631201646
+        - - 0.005970589055777964
+          - -1.0822986951097846e-10
+          - -0.07167667811427236
+        - - -0.06496504189567531
+          - -2.6852831069845706e-10
+          - 0.029314707067442214
+      - - - 0.26677660641166767
+          - 2.5056579033844173e-10
+          - 0.18210555948439833
+        - - -0.08747911854334234
+          - 2.1032064978498966e-10
+          - -0.1527887531271972
+        - - -0.1792974891011454
+          - -1.1978045222349465e-09
+          - -0.029316808301246056
     mp2:
-      energy: -112.46495424382846
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+      energy: -76.22940338787343
       gradient:
-      - - 0.0037697695079259574
-        - -0.07685817136371043
-        - 0.05298948941344861
-      - - -0.006090689610573463
-        - 0.11399357361369766
-        - -0.08449994814873207
-      - - -2.156686969101429e-05
-        - -0.030690345840412192
-        - -4.766431811731309e-05
-      - - 0.0023424898099619895
-        - -0.0064450563077116385
-        - 0.03155812271870673
-h2o:
-  ccpvdz:
+      - - 0.024395445243044378
+        - -9.968061931431293e-10
+        - 0.017738172225563176
+      - - -0.010762448608602426
+        - 4.019966581836343e-10
+        - -0.011150372518386575
+      - - -0.013632995088300959
+        - -8.858478395268321e-10
+        - -0.006587800284705736
+  sto3g:
+    adc0:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
+      energy:
+      - -73.96883482604385
+      - -73.91481187944893
+      - -73.80575589478214
+      gradient:
+      - - - 0.21500520481276908
+          - -1.3642420526593924e-12
+          - 0.15122539417507141
+        - - 0.07489849383546243
+          - -8.913048077374697e-11
+          - -0.33320423490431494
+        - - -0.28990369770372126
+          - -1.3005774235352874e-10
+          - 0.1819788405964573
+      - - - 0.15869260451790979
+          - -1.405169314239174e-10
+          - 0.11135792756476803
+        - - 0.12612935250444934
+          - -1.0231815394945443e-10
+          - -0.3458573076572975
+        - - -0.28482195575770675
+          - -2.6057023205794394e-10
+          - 0.23449938025396477
+      - - - 0.4883978155476143
+          - -1.6962076188065112e-10
+          - 0.3478099743133498
+        - - -0.09521430238692119
+          - -2.7830537874251604e-10
+          - -0.3859635301491835
+        - - -0.3931835123325982
+          - -2.1782398107461631e-10
+          - 0.03815355588812963
     adc1:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
       energy:
-      - -75.68543998424987
-      - -75.61931016166072
-      - -75.59868950195046
-      - -75.53275298660013
-      - -75.45558187453754
+      - -74.47588319597364
+      - -74.38511885048031
+      - -74.35718229209286
       gradient:
-      - - - 0.0927401026856387
-          - -7.275957614183426e-12
-          - 0.06558009374566609
-        - - -0.002630199545819778
-          - 7.275957614183426e-12
-          - -0.09467175448662601
-        - - -0.090109874116024
-          - -7.275957614183426e-12
-          - 0.029091669573972467
-      - - - 0.10931799972604495
-          - -7.275957614183426e-12
-          - 0.07809552933758823
-        - - -0.006660687533440068
-          - -7.275957614183426e-12
-          - -0.10735300042870222
-        - - -0.10265728522063
-          - -2.1827872842550278e-11
-          - 0.029257479851366952
-      - - - 0.011670212486933451
-          - 1.4551915228366852e-11
-          - 0.0084512654793798
-        - - 0.0568447552213911
-          - -7.275957614183426e-12
-          - -0.09296223078126786
-        - - -0.06851510248088744
-          - 7.275957614183426e-12
-          - 0.08451095721829915
-      - - - 0.02628810688474914
-          - 2.1827872842550278e-11
-          - 0.0192561547155492
-        - - 0.05759759972715983
-          - -1.4551915228366852e-11
-          - -0.11000343628256815
-        - - -0.08388586723594926
-          - 1.4551915228366852e-11
-          - 0.09074727105326019
-      - - - 0.28210171702085063
-          - 0.0
-          - 0.19977481755631743
-        - - -0.0784058679928421
-          - 2.1827872842550278e-11
-          - -0.1887100828025723
-        - - -0.20369583381398115
-          - 1.4551915228366852e-11
-          - -0.011064729405916296
+      - - - 0.25195657597942045
+          - -4.092726157978177e-11
+          - 0.17643765260208966
+        - - 0.04383796624188108
+          - 3.751665644813329e-10
+          - -0.32756816145820267
+        - - -0.29579454043232545
+          - -1.0732037480920553e-10
+          - 0.1511305100257232
+      - - - 0.4420401994848362
+          - 6.048139766789973e-11
+          - 0.3159731246355477
+        - - -0.08205663838316468
+          - 6.029949872754514e-10
+          - -0.3563313624399598
+        - - -0.35998355975470986
+          - -2.432898327242583e-10
+          - 0.04035823856474963
+      - - - 0.10246272940094059
+          - -1.5916157281026244e-11
+          - 0.07140888797584921
+        - - 0.1196453034563092
+          - 4.761204763781279e-10
+          - -0.27684558784130786
+        - - -0.22210803133657464
+          - -1.8189894035458565e-12
+          - 0.2054367008108784
     adc2:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
       energy:
-      - -75.9296754081454
-      - -75.85499790104548
-      - -75.84309170282057
-      - -75.76675240722146
-      - -75.66953798873493
+      - -74.52306494758527
+      - -74.42102314285333
+      - -74.39990473420056
       gradient:
-      - - - 0.11448502987332176
-          - -7.275957614183426e-12
-          - 0.08113865628547501
-        - - -0.008900619628548156
-          - -5.093170329928398e-11
-          - -0.10905678830749821
-        - - -0.1055843778376584
-          - 2.1827872842550278e-11
-          - 0.027918141058762558
-      - - - 0.11318147835117998
-          - -7.275957614183426e-12
-          - 0.0806558419499197
-        - - -0.0044726167325279675
-          - -1.4551915228366852e-11
-          - -0.11437428160570562
-        - - -0.10870887277997099
-          - 7.275957614183426e-12
-          - 0.033718444654368795
-      - - - 0.02205561503797071
-          - 0.0
-          - 0.015903162260656245
-        - - 0.05098408467893023
-          - 1.4551915228366852e-11
-          - -0.09580103932239581
-        - - -0.07303977520496119
-          - 7.275957614183426e-12
-          - 0.07989787455153419
-      - - - 0.020305528247263283
-          - 0.0
-          - 0.014960411695938092
-        - - 0.05805036811216269
-          - -1.4551915228366852e-11
-          - -0.10423131706920685
-        - - -0.07835603128478397
-          - 7.275957614183426e-12
-          - 0.08927089755161433
-      - - - 0.26928592537296936
-          - 2.1827872842550278e-11
-          - 0.19073858212505002
-        - - -0.07746150083403336
-          - 2.1827872842550278e-11
-          - -0.17647508150548674
-        - - -0.1918244067055639
-          - -2.1827872842550278e-11
-          - -0.014263495162595063
-    mp2:
-      energy: -76.22940338787204
+      - - - 0.27296630337423267
+          - 1.7325874068774283e-10
+          - 0.1915359971962971
+        - - 0.04375171526680788
+          - -1.0732037480920553e-10
+          - -0.349977671054603
+        - - -0.31671801721586235
+          - 3.660716174636036e-10
+          - 0.15844167483191995
+      - - - 0.466111445576189
+          - 1.1050360626541078e-10
+          - 0.332718358177317
+        - - -0.08526563836221612
+          - -1.368789526168257e-10
+          - -0.37705514723074884
+        - - -0.380845806076195
+          - 3.460627340245992e-10
+          - 0.04433679012072389
+      - - - 0.12454020971290447
+          - 1.418811734765768e-10
+          - 0.0870925107756193
+        - - 0.11524763849593
+          - -2.269189280923456e-10
+          - -0.294121532416284
+        - - -0.23978784721248303
+          - 3.815330273937434e-10
+          - 0.20702902237053422
+    cvs-adc0:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
+      energy:
+      - -54.123082474404654
+      - -53.96000354314297
       gradient:
-      - - 0.02439544230583124
-        - -2.9103830456733704e-11
-        - 0.017738174385158345
-      - - -0.010762452344351914
-        - 1.4551915228366852e-11
-        - -0.011150372949487064
-      - - -0.013632995360239875
-        - -7.275957614183426e-12
-        - -0.006587801886780653
-  sto3g:
-    adc1:
+      - - - 0.13670422915629388
+          - 4.1040948417503387e-10
+          - 0.09585740124884978
+        - - 0.09903088592068343
+          - 2.4647306418046355e-10
+          - -0.2842584857662587
+        - - -0.23573511384211088
+          - -3.7061909097246826e-10
+          - 0.1884010857386329
+      - - - 0.4100968398331588
+          - 5.441052053356543e-10
+          - 0.29244198131482335
+        - - -0.07108191035240452
+          - 2.603428583825007e-10
+          - -0.337017780989072
+        - - -0.33901492831432734
+          - -3.708464646479115e-10
+          - 0.04457580091411728
+    cvs-adc1:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
       energy:
-      - -74.47588319597438
-      - -74.38511885048017
-      - -74.3571822920925
-      - -74.2490420036088
-      - -74.13327522706486
+      - -54.85354413664424
+      - -54.79419426319795
       gradient:
-      - - - 0.2519565806724131
-          - -1.4551915228366852e-11
-          - 0.17643764430249576
-        - - 0.04383796844922472
-          - 1.4551915228366852e-11
-          - -0.32756816375331255
-        - - -0.2957945393209229
-          - -2.1827872842550278e-11
-          - 0.15113050528452732
-      - - - 0.4420401885145111
-          - -2.9103830456733704e-11
-          - 0.31597313308157027
-        - - -0.08205663535773056
-          - -7.275957614183426e-12
-          - -0.35633137811964843
-        - - -0.35998354491312057
-          - 2.1827872842550278e-11
-          - 0.04035823367303237
-      - - - 0.10246271751384484
-          - -2.1827872842550278e-11
-          - 0.07140889731817879
-        - - 0.11964530679688323
-          - -1.4551915228366852e-11
-          - -0.2768456041376339
-        - - -0.22210801561595872
-          - 7.275957614183426e-12
-          - 0.20543669633480022
-      - - - 0.3338767071109032
-          - 1.4551915228366852e-11
-          - 0.23875348844012478
-        - - -2.251137630082667e-05
-          - 0.0
-          - -0.3568454495543847
-        - - -0.33385419509431813
-          - -2.9103830456733704e-11
-          - 0.11809195824025664
-      - - - 0.42701523288997123
-          - 0.0
-          - 0.30206555198674323
-        - - -0.0510407709152787
-          - -7.275957614183426e-12
-          - -0.3809664128420991
-        - - -0.37597446207655594
-          - 0.0
-          - 0.07890085934195668
-    adc2:
+      - - - 0.20441432853976949
+          - -1.4506440493278205e-10
+          - 0.141988944977129
+        - - 0.03388334054079678
+          - 1.0663825378287584e-10
+          - -0.2622227983315497
+        - - -0.23829766849507905
+          - -4.2246028897352517e-10
+          - 0.12023385429824884
+      - - - 0.31129172723240117
+          - -1.844000507844612e-10
+          - 0.22435429752431446
+        - - -0.030362782968040847
+          - 8.049028110690415e-11
+          - -0.29155276776100436
+        - - -0.28092894346605135
+          - -3.051354724448174e-10
+          - 0.06719847135468626
+    cvs-adc2:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
       energy:
-      - -74.52306494758602
-      - -74.42102314285322
-      - -74.39990473420288
-      - -74.28060927293537
-      - -74.15388076828575
+      - -54.98903589084654
+      - -54.90586009813957
+      - -53.166856815521626
       gradient:
-      - - - 0.27296631058561616
-          - 2.9103830456733704e-11
-          - 0.19153598658158444
-        - - 0.04375171761785168
-          - 2.9103830456733704e-11
-          - -0.3499776713724714
-        - - -0.3167180179952993
-          - 7.275957614183426e-12
-          - 0.15844167019531596
-      - - - 0.46611143292102497
-          - -7.275957614183426e-12
-          - 0.332718367826601
-        - - -0.08526563550549326
-          - 7.275957614183426e-12
-          - -0.377055163771729
-        - - -0.3808457903069211
-          - -1.6007106751203537e-10
-          - 0.04433678551140474
-      - - - 0.1245402002314222
-          - 1.4551915228366852e-11
-          - 0.08709251808613772
-        - - 0.11524764178466285
-          - -1.4551915228366852e-11
-          - -0.29412154671445023
-        - - -0.23978783340135124
-          - 7.275957614183426e-12
-          - 0.20702901783079142
-      - - - 0.344924942983198
-          - -2.1827872842550278e-11
-          - 0.2464642068516696
-        - - -0.001407823758199811
-          - 0.0
-          - -0.3665060569619527
-        - - -0.34351711843919475
-          - 2.1827872842550278e-11
-          - 0.1200418468870339
-      - - - 0.43142601163708605
-          - 2.1827872842550278e-11
-          - 0.3051797001535306
-        - - -0.050288449914660305
+      - - - 0.23872009386514037
+          - 7.366907084360719e-11
+          - 0.16710098507473958
+        - - 0.03348872368155753
+          - 2.8421709430404007e-11
+          - -0.2989140238057644
+        - - -0.27220881743824066
+          - -3.183231456205249e-12
+          - 0.13181303912983822
+      - - - 0.36193002234608684
+          - 1.5234036254696548e-10
+          - 0.2592484419444645
+        - - -0.043051566211488534
+          - 7.889866537880152e-11
+          - -0.32641973963018245
+        - - -0.31887845606684095
+          - -1.4642864698544145e-10
+          - 0.06717129804997057
+      - - - 0.30556880202266257
+          - -4.320099833421409e-12
+          - 0.21378263909014095
+        - - 0.1921237768597166
+          - 1.1300471669528633e-10
+          - -0.5935662726044484
+        - - -0.4976925786825177
           - -1.4551915228366852e-11
-          - -0.38670489951618947
-        - - -0.38113756212987937
-          - 7.275957614183426e-12
-          - 0.08152519822033355
+          - 0.3797836338162597
     mp2:
-      energy: -74.99357808910268
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+      energy: -74.99357808910257
       gradient:
-      - - 0.09648089321126463
-        - -2.1827872842550278e-11
-        - 0.0688644905021647
-      - - -0.026183462534390856
-        - -7.275957614183426e-12
-        - -0.06597386132489191
-      - - -0.07029743238672381
-        - 7.275957614183426e-12
-        - -0.002890627903980203
-hf:
+      - - 0.0964808942540003
+        - -2.4647306418046355e-10
+        - 0.06886449058492872
+      - - -0.026183461533946684
+        - -4.001776687800884e-10
+        - -0.06597386197790911
+      - - -0.07029743182465609
+        - -1.227817847393453e-10
+        - -0.0028906278603244573
+h2s:
   ccpvdz:
+    adc0:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
+      energy:
+      - -398.1515799222264
+      - -398.1398867905316
+      - -398.03539464761195
+      gradient:
+      - - - 0.04578068799128232
+          - -3.128661774098873e-10
+          - 0.032366664892833796
+        - - 0.0038504566055053147
+          - -1.3715180102735758e-09
+          - -0.05400166939034534
+        - - -0.04963114104793931
+          - -6.948539521545172e-10
+          - 0.021634999859088566
+      - - - 0.09920997355220607
+          - -1.051375875249505e-09
+          - 0.07015096214854566
+        - - -0.028023131146255764
+          - -1.1823431123048067e-09
+          - -0.06560223412088817
+        - - -0.07118683941553172
+          - -3.383320290595293e-10
+          - -0.004548731558315922
+      - - - 0.021287992303768988
+          - -9.76797309704125e-10
+          - 0.015048890039906837
+        - - 0.03829179147032846
+          - -1.3460521586239338e-09
+          - -0.0767335070468107
+        - - -0.05957978217884374
+          - -7.585185812786222e-10
+          - 0.061684613492616336
     adc1:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
       energy:
-      - -99.68449862868913
-      - -99.68449862864962
-      - -99.50075872824259
-      - -99.05905941167467
-      - -99.05905941155399
+      - -398.4481425498703
+      - -398.41378124384704
+      - -398.28872929642466
       gradient:
-      - - - 4.3655745685100555e-11
-          - -4.3655745685100555e-11
-          - 0.05474575013795402
-        - - 1.4551915228366852e-11
-          - 1.4551915228366852e-11
-          - -0.05474577005952597
-      - - - 5.820766091346741e-11
-          - -4.3655745685100555e-11
-          - 0.05474574991967529
-        - - 1.4551915228366852e-11
-          - 2.9103830456733704e-11
-          - -0.054745770030422136
-      - - - -4.3655745685100555e-11
-          - 4.3655745685100555e-11
-          - 0.029345564864343032
-        - - -4.3655745685100555e-11
-          - 0.0
-          - -0.029341923116589896
-      - - - 7.275957614183426e-11
-          - -4.3655745685100555e-11
-          - -0.1574882440181682
-        - - 2.9103830456733704e-11
-          - 0.0
-          - 0.15748825178889092
-      - - - -5.820766091346741e-11
-          - -4.3655745685100555e-11
-          - -0.1574882423155941
-        - - 4.3655745685100555e-11
-          - 1.4551915228366852e-11
-          - 0.15748825231275987
+      - - - 0.10803630138434528
+          - 2.395609044469893e-09
+          - 0.07638639218203025
+        - - -0.03612434675778786
+          - 1.7571437638252974e-09
+          - -0.06350030807152507
+        - - -0.07191195135783346
+          - 5.147740012034774e-10
+          - -0.012886087259175838
+      - - - 0.05877872349083191
+          - 2.1445885067805648e-09
+          - 0.04156223781137669
+        - - 0.005488574437549687
+          - 2.240994945168495e-09
+          - -0.0701116084237583
+        - - -0.06426729494887695
+          - 2.1846062736585736e-09
+          - 0.02854936761468707
+      - - - 0.02305018994047714
+          - 2.17733031604439e-09
+          - 0.01626297137590882
+        - - 0.03974369752177154
+          - 1.7971615307033062e-09
+          - -0.0806184821522038
+        - - -0.06279388480834314
+          - 5.966285243630409e-10
+          - 0.06435550774040166
     adc2:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
       energy:
-      - -99.94395193294302
-      - -99.9439519329312
-      - -99.73699393315073
-      - -99.43877070940161
-      - -99.43877070915488
+      - -398.59877677783606
+      - -398.57820913004144
+      - -398.4592452078568
       gradient:
-      - - - 0.0
-          - 5.820766091346741e-11
-          - 0.07390241048415191
-        - - 1.4551915228366852e-11
-          - 0.0
-          - -0.07390240793756675
-      - - - -5.820766091346741e-11
-          - 0.0
-          - 0.07390241093526129
-        - - -2.9103830456733704e-11
-          - -4.3655745685100555e-11
-          - -0.07390240782115143
-      - - - -1.3096723705530167e-10
-          - 5.820766091346741e-11
-          - 0.04055179744318593
-        - - -2.9103830456733704e-11
-          - -4.3655745685100555e-11
-          - -0.04055119516851846
-      - - - 2.9103830456733704e-11
-          - -4.3655745685100555e-11
-          - -0.006900888605741784
-        - - -4.3655745685100555e-11
-          - 0.0
-          - 0.00690086766553577
-      - - - -1.4551915228366852e-11
-          - 4.3655745685100555e-11
-          - -0.006900887412484735
-        - - -8.731149137020111e-11
-          - -1.4551915228366852e-11
-          - 0.0069008679274702445
+      - - - 0.11349620913642866
+          - 3.043169272132218e-09
+          - 0.08024572990689194
+        - - -0.03617636409762781
+          - -4.5056367525830865e-09
+          - -0.06921669138864672
+        - - -0.0773198410297482
+          - -1.0786607163026929e-09
+          - -0.011029041086658253
+      - - - 0.06890881111939962
+          - 3.3760443329811096e-09
+          - 0.04872581403105869
+        - - 0.0007846968928788556
+          - -4.079993232153356e-09
+          - -0.07420493784593418
+        - - -0.06969350310100708
+          - -1.1823431123048067e-09
+          - 0.025479119942247053
+      - - - 0.026638232748155133
+          - 3.0377123039215803e-09
+          - 0.01883201013879443
+        - - 0.03586793922659126
+          - -3.0358933145180345e-09
+          - -0.07898060033403453
+        - - -0.06250616863508185
+          - -1.584339770488441e-09
+          - 0.06014858882736007
+    cvs-adc0:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
+      energy:
+      - -306.5702818290554
+      - -306.5585886973606
+      - -306.27663889652354
+      gradient:
+      - - - -0.0005600169333774829
+          - -2.8048816602677107e-09
+          - -0.00039869371357781347
+        - - 0.010626706627590465
+          - 2.295564627274871e-09
+          - -0.014432359732381883
+        - - -0.010066687804282992
+          - 2.128217602148652e-10
+          - 0.014831047505140305
+      - - - 0.052869269560687826
+          - -3.894456312991679e-09
+          - 0.03738560443161987
+        - - -0.02124688195544877
+          - 2.0190782379359007e-09
+          - -0.026032925277831964
+        - - -0.031622385589798796
+          - -1.4370016288012266e-10
+          - -0.011352684508892708
+      - - - -0.11320313695250661
+          - -3.1868694350123405e-09
+          - -0.08003982209265814
+        - - 0.022655758202745346
+          - 2.4647306418046355e-09
+          - 0.08802987322633271
+        - - 0.0905473797229206
+          - 5.256879376247525e-10
+          - -0.007990056130438461
+    cvs-adc1:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
+      energy:
+      - -307.0469716451253
+      - -306.9928081136182
+      - -306.66389328521205
+      gradient:
+      - - - 0.08569442892621737
+          - -2.3483153199777007e-09
+          - 0.06058905785539537
+        - - -0.03199412468529772
+          - 7.73070496506989e-10
+          - -0.04564345915787271
+        - - -0.05370030290032446
+          - 1.0986695997416973e-09
+          - -0.014945597060432192
+      - - - 0.060991944515990326
+          - -1.5807017916813493e-09
+          - 0.04312763449524937
+        - - 0.010061566641525133
+          - 2.801243681460619e-10
+          - -0.07892745922617905
+        - - -0.0710535097769025
+          - 7.421476766467094e-10
+          - 0.03579982581140939
+      - - - -0.09416327362669108
+          - -1.915395841933787e-09
+          - -0.06657817539053212
+        - - 0.02227655534443329
+          - 4.43833414465189e-10
+          - 0.06837145195640915
+        - - 0.07188672033225885
+          - 1.216903910972178e-09
+          - -0.0017932738865056308
+    cvs-adc2:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
+      energy:
+      - -307.55304380138324
+      - -307.5390364236865
+      - -307.23548401133706
+      gradient:
+      - - - 0.0670970617011335
+          - -5.762558430433273e-09
+          - 0.0474364804540528
+        - - -0.027216085905820364
+          - 6.417394615709782e-09
+          - -0.03267126798891695
+        - - -0.03988097510955413
+          - 9.62245394475758e-10
+          - -0.014765213396458421
+      - - - 0.029086330972859287
+          - -6.45741238258779e-10
+          - 0.02057188668550225
+        - - 0.007924816858576378
+          - 9.171344572678208e-09
+          - -0.042067237891387776
+        - - -0.03701114303112263
+          - 5.047695594839752e-09
+          - 0.021495354449143633
+      - - - -0.10690601791975496
+          - -6.3937477534636855e-09
+          - -0.07558765565227077
+        - - 0.02297003968487843
+          - 6.630216375924647e-09
+          - 0.08090629767684732
+        - - 0.08393593514665554
+          - 2.6302586775273085e-09
+          - -0.005318600378814153
     mp2:
-      energy: -100.14365279000066
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+      energy: -398.84627682836333
       gradient:
-      - - 2.9103830456733704e-11
-        - -4.3655745685100555e-11
-        - -0.13385940197622404
-      - - -2.9103830456733704e-11
-        - 2.9103830456733704e-11
-        - 0.13385939724685159
+      - - 0.008224159959354438
+        - -6.184563972055912e-11
+        - 0.005815822252770886
+      - - -0.0006543757190229371
+        - 2.306478563696146e-09
+        - -0.007798851067491341
+      - - -0.007569784722363693
+        - -6.220943760126829e-10
+        - 0.001983025022127549
   sto3g:
+    adc0:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
+      energy:
+      - -393.56316827051154
+      - -393.4915751294324
+      - -393.4462776354093
+      gradient:
+      - - - 0.25230105396440194
+          - -1.6934791347011924e-09
+          - 0.17838563321129186
+        - - -0.0888543081437092
+          - 7.385096978396177e-10
+          - -0.1419389880120434
+        - - -0.16344673976163904
+          - -1.5315890777856112e-09
+          - -0.03644664150669996
+      - - - 0.1724451418249373
+          - -1.3897079043090343e-09
+          - 0.12193491716607241
+        - - 0.038668459907057695
+          - 8.894858183339238e-10
+          - -0.23760870911428356
+        - - -0.21111359499082027
+          - -1.102307578548789e-09
+          - 0.11567379406551481
+      - - - 0.22104007236521284
+          - -2.002707333303988e-09
+          - 0.15628231203663745
+        - - -0.052700263249789714
+          - 8.349161362275481e-10
+          - -0.15991409170055704
+        - - -0.16833980368210177
+          - -1.0859366739168763e-09
+          - 0.0036317829908512067
     adc1:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
       energy:
-      - -98.26160079719433
-      - -98.26160079719432
-      - -97.86355144712479
-      - -97.20550168819246
-      - -73.02590622379267
+      - -393.95426500916886
+      - -393.85190114750174
+      - -393.74709485464746
       gradient:
-      - - - -5.820766091346741e-11
-          - 0.0
-          - 0.0459835930087138
-        - - 2.9103830456733704e-11
-          - -2.9103830456733704e-11
-          - -0.04598359337251168
-      - - - -5.820766091346741e-11
-          - 0.0
-          - 0.0459835930087138
-        - - 0.0
-          - -2.9103830456733704e-11
-          - -0.04598359337251168
-      - - - -2.9103830456733704e-11
-          - 0.0
-          - 0.05563517109840177
-        - - -2.9103830456733704e-11
-          - -4.3655745685100555e-11
-          - -0.055635170749155805
-      - - - 2.9103830456733704e-11
-          - -4.3655745685100555e-11
-          - 0.07153463260328863
-        - - -1.4551915228366852e-11
-          - -4.3655745685100555e-11
-          - -0.07153463290887885
-      - - - 1.4551915228366852e-11
-          - -7.275957614183426e-12
-          - 0.009702209834358655
-        - - 1.4551915228366852e-11
-          - -1.4551915228366852e-11
-          - -0.00970221107127145
+      - - - 0.2258862714006682
+          - -8.421920938417315e-10
+          - 0.15971131874539424
+        - - -0.08185868775581184
+          - -1.3096723705530167e-09
+          - -0.12381793986605771
+        - - -0.14402758416144934
+          - -2.5647750589996576e-10
+          - -0.03589337947414606
+      - - - 0.17390147776859521
+          - -1.3169483281672e-09
+          - 0.12296233535380452
+        - - 0.032026549057263765
+          - -1.9226717995479703e-09
+          - -0.2297569321908668
+        - - -0.20592802683313494
+          - -3.2741809263825417e-11
+          - 0.10679459714629047
+      - - - 0.1873060738289496
+          - -1.533408067189157e-09
+          - 0.1324307295944891
+        - - -0.03424577455189137
+          - -1.798980520106852e-09
+          - -0.15023357055360975
+        - - -0.15306030026658846
+          - 1.6007106751203537e-10
+          - 0.017802839623982436
     adc2:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+        n_singlets: 3
+      energy:
+      - -393.9842077243818
+      - -393.8926295929391
+      - -393.780516160198
+      gradient:
+      - - - 0.23961461569706444
+          - -3.4415279515087605e-09
+          - 0.169417509705454
+        - - -0.08329049956955714
+          - -3.0740920919924974e-10
+          - -0.13635383458858996
+        - - -0.1563241157145967
+          - 1.8517312128096819e-09
+          - -0.03306367092409346
+      - - - 0.19135385461413534
+          - -3.283275873400271e-09
+          - 0.13530247669223172
+        - - 0.027144983345351648
+          - -6.893969839438796e-10
+          - -0.24136482305220852
+        - - -0.21849883606228104
+          - 2.0991137716919184e-09
+          - 0.10606234963051975
+      - - - 0.1966486181354412
+          - -2.926753950305283e-09
+          - 0.13903454180035624
+        - - -0.03435949950835493
+          - 1.709850039333105e-10
+          - -0.15998005804976856
+        - - -0.1622891172355594
+          - 1.8662831280380487e-09
+          - 0.020945519079759833
+    cvs-adc0:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
+      energy:
+      - -303.09562180866817
+      - -303.02402866758905
+      gradient:
+      - - - 0.23376297983486438
+          - 1.1423253454267979e-09
+          - 0.16527821475574456
+        - - -0.0822368225781247
+          - 2.874003257602453e-10
+          - -0.13163509600053658
+        - - -0.15152615825900284
+          - 2.8358044801279902e-09
+          - -0.03364311427685607
+      - - - 0.15390706837933976
+          - 9.931682143360376e-10
+          - 0.10882749930533464
+        - - 0.04528594586372492
+          - 7.639755494892597e-11
+          - -0.2273048162151099
+        - - -0.1991930141721241
+          - 2.9467628337442875e-09
+          - 0.11847732043497672
+    cvs-adc1:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
+      energy:
+      - -303.698801752587
+      - -303.61193425581257
+      gradient:
+      - - - 0.17391410489472037
+          - -2.0827428670600057e-09
+          - 0.12296458471791993
+        - - -0.05673400973319076
+          - -6.002665031701326e-11
+          - -0.10422641407240008
+        - - -0.11718009382639138
+          - -1.0095391189679503e-09
+          - -0.01873817429623159
+      - - - 0.14413337585210684
+          - -1.911757863126695e-09
+          - 0.10191438977199141
+        - - 0.02465682893853227
+          - -1.3642420526593924e-10
+          - -0.1877586904411146
+        - - -0.16879020336273243
+          - -1.1641532182693481e-09
+          - 0.08584429681468464
+    cvs-adc2:
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: 1
+        n_singlets: 3
       energy:
-      - -98.30973760269728
-      - -98.30973760269728
-      - -97.88705005686671
-      - -97.31155583033184
-      - -96.96183479769606
+      - -303.8200076265979
+      - -303.75077619425804
+      - -302.3761161233506
       gradient:
-      - - - 1.1641532182693481e-10
-          - -4.3655745685100555e-11
-          - 0.08218655599921476
-        - - 7.275957614183426e-11
-          - 2.9103830456733704e-11
-          - -0.08218655640666839
-      - - - 0.0
-          - 7.275957614183426e-11
-          - 0.08218655599921476
-        - - -4.3655745685100555e-11
-          - 1.4551915228366852e-10
-          - -0.08218655629025307
-      - - - -1.1641532182693481e-10
-          - 2.9103830456733704e-11
-          - 0.04958453155995812
-        - - 0.0
-          - -2.9103830456733704e-11
-          - -0.04958453113795258
-      - - - 0.0
-          - 5.820766091346741e-11
-          - 0.15719162416644394
-        - - -1.4551915228366852e-11
-          - -5.820766091346741e-11
-          - -0.15719162434106693
-      - - - -2.9103830456733704e-11
-          - -1.7462298274040222e-10
-          - 0.4785101861489238
-        - - 2.9103830456733704e-11
-          - -5.820766091346741e-11
-          - -0.47851018683286384
+      - - - 0.2047669111725554
+          - 1.8189894035458565e-12
+          - 0.14477813961639185
+        - - -0.06502812668622937
+          - 2.1645973902195692e-10
+          - -0.125219906154598
+        - - -0.13973878953220265
+          - 1.8444552551954985e-09
+          - -0.019558233094358002
+      - - - 0.174233664149142
+          - 6.311893230304122e-10
+          - 0.12319781867154234
+        - - 0.01700030641768535
+          - 2.7284841053187847e-11
+          - -0.20885805250145495
+        - - -0.19123397491966898
+          - 1.8044374883174896e-09
+          - 0.08566023378261889
+      - - - 0.5056019715320872
+          - 1.8553691916167736e-10
+          - 0.357476981187574
+        - - -0.176032163306445
+          - -3.1468516681343317e-10
+          - -0.2873081199468288
+        - - -0.3295698133024416
+          - 1.9354047253727913e-09
+          - -0.0701688630888384
     mp2:
-      energy: -98.52261046811574
+      config:
+        conv_tol: 1.0e-10
+        core_orbitals: null
+      energy: -394.34055332993324
       gradient:
-      - - 0.0
-        - 1.4551915228366852e-11
-        - -0.14964825809875038
-      - - 0.0
-        - 0.0
-        - 0.14964825844799634
+      - - 0.013177627233744715
+        - -1.2623786460608244e-09
+        - 0.009318394595538848
+      - - -0.0030057977219257737
+        - 1.0913936421275139e-11
+        - -0.009727519616717473
+      - - -0.010171829353566864
+        - -3.055902197957039e-10
+        - 0.00040912335134635214
+methods:
+- mp2
+- adc0
+- adc1
+- adc2
+- cvs-adc0
+- cvs-adc1
+- cvs-adc2
+molecules:
+- h2o
+- h2s
diff --git a/adcc/testdata/static_data.py b/adcc/testdata/static_data.py
index 15e68b7f..8f873b64 100644
--- a/adcc/testdata/static_data.py
+++ b/adcc/testdata/static_data.py
@@ -21,6 +21,30 @@
 ##
 ## ---------------------------------------------------------------------
 import os
+from dataclasses import dataclass
+
+
+@dataclass
+class Molecule:
+    name: str
+    charge: int = 0
+    multiplicity: int = 1
+    core_orbitals: int = 1
+    
+    @property
+    def xyz(self):
+        return xyz[self.name]
+
+
+molecules = [
+    Molecule("h2o", 0, 1),
+    Molecule("h2s", 0, 1),
+    # Molecule("cn", 0, 2),
+    # "ch2nh2",
+    # Molecule("hf", 0, 1),
+    # Molecule("formaldehyde", 0, 1),
+]
+
 
 # all coordinates in Bohr
 xyz = {
diff --git a/adcc/workflow.py b/adcc/workflow.py
index a290032e..a46d54c5 100644
--- a/adcc/workflow.py
+++ b/adcc/workflow.py
@@ -406,6 +406,13 @@ def diagonalise_adcmatrix(matrix, n_states, kind, eigensolver="davidson",
             warnings.warn("Ignoring n_guesses_doubles parameter, since guesses "
                           "are explicitly provided.")
 
+    nguess_found = len(guesses)
+    if n_states > nguess_found:
+        warnings.warn(f"More states requested ({n_states}) than "
+                      f"guesses available ({nguess_found}). "
+                      "Reducing number of eigenstates to number of guesses.")
+        n_states = nguess_found
+
     solverargs.setdefault("which", "SA")
     return run_eigensolver(matrix, guesses, n_ep=n_states, conv_tol=conv_tol,
                            callback=callback,
@@ -485,8 +492,8 @@ def obtain_guesses_by_inspection(matrix, n_guesses, kind, n_guesses_doubles=None
 
     total_guesses = singles_guesses + doubles_guesses
     if len(total_guesses) < n_guesses:
-        raise InputError("Less guesses found than requested: {} found, "
-                         "{} requested".format(len(total_guesses), n_guesses))
+        warnings.warn("Less guesses found than requested: "
+                      f"{len(total_guesses)} found, {n_guesses} requested.")
     return total_guesses