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Input keywords
The input file can have the four sections 'general', 'orb_space', 'method', and 'calculate'.
Virtual memory in words (default = 50 000 000 = 400 MB); overruled by external setting via Molpro interface
Block length (in kBytes) for direct access files (default = 32); must be kept the same for restarts
Only evaluate the formal algebra and quit without any actual numerical computations
Print level (default = 3); does not have a too large effect on the output file (but on the log file) currently.
define an orbital shell, e.g.
shell type=frozen def=(2,0,0,0)sub keywords:
where <type> is one of 'frozen', 'actorb', 'deleted', 'occ', 'closed'
Freeze lowest (doubly occupied) orbitals; define either by 'def' or 'nfreeze', else orbitals with energy < 2.5 Hartree will be selected automatically
Remove highest virtual orbitals
Modify active space by either including virtual of excluding active orbitals (occupied orbitals cannot be added)
define occupied orbitals (including core, inactive, active)
define doubly occupied orbitals (including core and inactive)
Define shell (orbital number per IRREP)
Total number of orbitals to freeze (delete) for type=frozen or deleted
Number of active electrons for type=actorb
Select a method
Select single-reference coupled-cluster calculation (only implemented for closed-shell cases)
Maximum excitation level (default=2); choose 3 for CCSDT, 4 for CCSDTQ, etc.
Minimum excitation level (default=1); choose 2 for omitting singles (anything else is possible but insane)
"truncation" has the following possible values: "CC2" (requires maxexc=2), "CC3" and "CCSDT-3" (both require maxexc=3)
Definitions for multireference calculations; see also MRCC section, the allocation of keywords to either section is not always well-chosen (sorry)
number of roots to compute in reference space (CASCI)
select root for subsequent correlation calculation
maximum excitation level (default=2) for MRCC
minimum excitation level (default=1) for MRCC
Allows detailed restrictions of the excitation manifold by an array with six elements: (hmin,hmax,pmin,pmax,excmin,excmax). The first four entries specify the excitation classes for which a restriction is given (by minimum/maximum number of hole/particle labels), the last two entries define a restriction to the excitation rank in those classes.
select internally contracted MRCC
commutator truncation for residual (default=2)
commutator truncation for energy (default=2, recommended: 4)
set up amplitudes for subsequent use in (T) calculation (default=F); set to "T" if required
select internally contracted CI
number of roots to calculate (default=1)