/usr/share/psi4/samples/pywrap-db1/test.in is in psi4-data 1:1.1-5.
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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 24 25 26 27 28 29 30 | #! 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.
refS22AmadSAPT0 = 2.105857433479 #TEST
refS22BmadSAPT0 = 2.063857730160 #TEST
refNBCmadDFMP2 = 0.117344794875 #TEST
refNBCmadSCF = 0.149827452337 #TEST
set {
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')
compare_values(refS22AmadSAPT0, S22mad, 5, "S22 with S22A subset mean absolute deviation") #TEST
#S22mad = database('sapt0','S22',subset=[2,8])
#compare_values(refS22BmadSAPT0, S22mad, 5, "S22 with S22B subset mean absolute deviation") #TEST
#NBCmad = database('mp2','NBC10',cp='on',symm='off',subset='small') # Revive after df-mp2 regains independence from madness
#compare_values(refNBCmadDFMP2, NBCmad, 5, "NBC subset mean absolute deviation") #TEST
NBCmad = database('scF','nBc10',cp='on',SYMM='OfF',subset='sMall') #TEST
compare_values(refNBCmadSCF, NBCmad, 5, "NBC subset mean absolute deviation") #TEST
compare_strings('blank_molecule_psi4_yo', psi4.get_active_molecule().name(), 'user molecule unchanged') #TEST
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