/usr/share/psi4/samples/fci-dipole/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | #! 6-31G H2O Test FCI Energy Point
refnuc = 9.1622538847319 #TEST
refscf = -75.983675617214 #TEST
refci = -76.1209179506153 #TEST
refcorr = refci - refscf #TEST
refDipHF = 2.642427192188 #TEST
refDipCI = 2.525376088619 #TEST
refQdpCI = -5.964331694455 #TEST
molecule h2o {
O 0.0000000000 0.0000000000 -0.1252739752
H 0.0000000000 1.4294907237 0.9940944482
H 0.0000000000 -1.4294907237 0.9940944482
units bohr
}
set {
basis 6-31G
print 2
}
thisenergy = prop('fci')
# 7 digits on CI seems ok, but we may need to back it down to 6 later #TEST
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 8, "SCF energy") #TEST
compare_values(refci, thisenergy, 7, "CI energy") #TEST
compare_values(refcorr, get_variable("CI CORRELATION ENERGY"), 7, "CI correlation energy") #TEST
compare_values(refDipHF, get_variable("SCF DIPOLE Z"), 3, "SCF Z Component of dipole") #TEST
compare_values(refDipCI, get_variable("CI DIPOLE Z"), 3, "CI Z Component of dipole") #TEST
compare_values(refQdpCI, get_variable("CI QUADRUPOLE ZZ"), 3, "CI ZZ Component of quadrupole") #TEST
|