add medium sized semidir CCSD(T) test with OpenMP included

This commit is contained in:
Jeff Hammond 2015-09-21 13:44:07 +00:00
parent ac76498cb3
commit 3d340a5e89
2 changed files with 1589 additions and 0 deletions

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start benzene_ccsd
memory stack 1000 mb heap 200 mb global 1000 mb noverify
geometry units angstrom
symmetry d2h
C 0.000 1.390 0.000
H 0.000 2.470 0.000
C 1.204 0.695 0.000
H 2.139 1.235 0.000
C 0.000 -1.390 0.000
H 0.000 -2.470 0.000
C -1.204 -0.695 0.000
H -2.139 -1.235 0.000
C 1.204 -0.695 0.000
H 2.139 -1.235 0.000
C -1.204 0.695 0.000
H -2.139 1.235 0.000
end
basis spherical
* library cc-pvdz
end
scf
singlet
rhf
thresh 1e-8
end
ccsd
freeze core atomic
thresh 1e-8
end
set ccsd:use_trpdrv_omp F
task ccsd(t) energy
set ccsd:use_trpdrv_omp T
task ccsd(t) energy

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