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Merge pull request #1064 from edoapra/simint2025
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updates
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nwchemgit authored Jan 17, 2025
2 parents 394039d + 68b02be commit c232d0b
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16 changes: 3 additions & 13 deletions QA/tests/localize-pm-aa/localize-pm-aa.nw
Original file line number Diff line number Diff line change
@@ -1,10 +1,7 @@
echo
start testjob
start

memory 200 mb

geometry noautoz units angstrom
symmetry c1
geometry
C 1.9750101 -0.0359056 0.0000000
C 0.8155445 0.6290773 0.0000000
C -0.4769136 -0.0990005 0.0000000
Expand All @@ -16,17 +13,10 @@ H 0.7696874 1.7186370 0.0000000
H -2.3334997 0.2190058 0.0000000
end

basis "ao basis" spherical print
basis "ao basis" spherical
* library def2-SVP
end

dft
XC hfexch
direct
noio
convergence energy 1e-10
end

property
localization pm 2
end
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