/usr/share/psi4/samples/cc35/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 | #! CC3(ROHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996)
molecule h2o {
units bohr
1 2
O 0.0 0.00000000 -0.00900000
H 0.0 -1.51526300 -1.05889800
H 0.0 1.51526300 -1.05889800
}
set {
reference rohf
basis cc-pVDZ
docc [3, 0, 0, 1]
socc [0, 0, 1, 0]
}
energy("cc3")
escf = -75.629493609435926 #TEST
ecc3 = -75.806482491739388 #TEST
compare_values(escf, get_variable("SCF TOTAL ENERGY"), 7, "SCF energy") #TEST
compare_values(ecc3, get_variable("CC3 TOTAL ENERGY"), 7, "CC3 energy") #TEST
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