/usr/share/psi4/samples/rasci-c2-active/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 52 53 | #! 6-31G* C2 Test RASCI Energy Point, testing two different ways of
#! specifying the active space, either with the ACTIVE keyword, or
#! with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC
refnuc = 15.2403036073920 #TEST
refscf = -75.3870408916852 #TEST
refci = -75.5535266390568 #TEST
refcorr = refci - refscf #TEST
molecule c2 {
C
C 1 1.25
}
set {
wfn detci
guess gwh
basis cc-pVDZ
e_convergence 10
d_convergence 10
restricted_docc [1, 0, 0, 0, 0, 1, 0, 0]
active [2, 0, 1, 1, 0, 2, 1, 1]
}
thisenergy = energy('detci')
compare_values(refnuc, c2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 9, "SCF energy") #TEST
compare_values(refci, thisenergy, 7, "CI energy") #TEST
compare_values(refcorr, get_variable("CI CORRELATION ENERGY"), 7, "CI correlation energy") #TEST
clean()
revoke_global_option_changed("ACTIVE")
# The following is an alternative way of specifying exactly the same CI
set {
wfn detci
basis cc-pVDZ
restricted_docc [1, 0, 0, 0, 0, 1, 0, 0]
restricted_uocc [4, 1, 2, 2, 1, 4, 2, 2]
ras1 [1, 0, 0, 0, 0, 1, 1, 1]
ras2 [1, 0, 1, 1, 0, 1, 0, 0]
ex_level 2
val_ex_level 6
}
thisenergy = energy('detci')
compare_values(refnuc, c2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 9, "SCF energy") #TEST
compare_values(refci, thisenergy, 7, "CI energy") #TEST
compare_values(refcorr, get_variable("CI CORRELATION ENERGY"), 7, "CI correlation energy") #TEST
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