/usr/share/psi4/samples/scf-guess-read2/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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 | #! Test if the the guess read in the same basis converges.
molecule oxygen {
0 1
O
O 1 1.2
}
set reference rhf
set basis cc-pVDZ
set guess sad
energy('scf')
set guess read
energy('scf')
compare_values(-149.54395801861, get_variable('SCF TOTAL ENERGY'), 6, 'RHF SCF energy') #TEST
compare_values(1, get_variable('SCF ITERATIONS'), 6, 'RHF Iterations') #TEST
# ROHF
oxygen.set_multiplicity(3)
set reference rohf
set guess sad
energy('scf')
set guess read
energy('scf')
compare_values(1, get_variable('SCF ITERATIONS'), 6, 'ROHF Iterations') #TEST
compare_values(-149.60909083608954, get_variable('SCF TOTAL ENERGY'), 6, 'ROHF SCF energy') #TEST
# UHF
set reference uhf
set guess sad
energy('scf')
set guess read
energy('scf')
compare_values(1, get_variable('SCF ITERATIONS'), 6, 'UHF Iterations') #TEST
compare_values(-149.6286212486728004, get_variable('SCF TOTAL ENERGY'), 6, 'UHF SCF energy') #TEST
# Double check that SAD basis sets work #TEST
molecule helium { #TEST
0 1 #TEST
He #TEST
} #TEST
energy("SCF") #TEST
compare_values(-2.8551883987270719, get_variable('SCF TOTAL ENERGY'), 6, 'UHF SCF energy') #TEST
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