/usr/share/doc/psi4/examples/pywrap-db2.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 | #! Database calculation, run in sow/reap mode.
set {
BASIS 6-31+G*
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
R_CONVERGENCE 11
JOBTYPE SP
GUESS CORE
}
db('scf','basic',mode='sow',subset=['ch4','nh3'],func=optimize,tabulate=['current energy','scf total energy'])
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