/usr/share/doc/psi4/examples/pywrap-db1.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 | #! Database calculation, so no molecule section in input file. Portions of the full
#! databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.
memory 250 mb
set globals {
BASIS sto-3g
DF_BASIS_SCF cc-pVDZ-JKFIT
DF_BASIS_SAPT cc-pVDZ-RI
DF_BASIS_MP2 cc-pVDZ-RI
REFERENCE RHF
SCF_TYPE DF
PRINT 1
E_CONVERGENCE 8
JOBTYPE SP
GUESS CORE
}
S22mad = database('sapt0','s22',subset=[2,8],BENCHMARK='s22A')
#S22mad = database('sapt0','S22',subset=[2,8])
#NBCmad = database('df-mp2','NBC10',cp='on',symm='off',subset='small') # Revive after df-mp2 regains independence from madness
NBCmad = database('scF','nBc10',cp='on',SYMM='OfF',subset='sMall')
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