/usr/share/psi4/samples/scf-bz2/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 54 55 56 57 | #! Benzene Dimer Out-of-Core HF/cc-pVDZ
refnuc = 618.289643086473006 #TEST
refscf = -461.44029760966623 #TEST
molecule bz2 {
X
X 1 RXX
X 2 RXX 1 90.0
C 3 RCC 2 90.0 1 0.0
C 3 RCC 2 90.0 1 60.0
C 3 RCC 2 90.0 1 120.0
C 3 RCC 2 90.0 1 180.0
C 3 RCC 2 90.0 1 240.0
C 3 RCC 2 90.0 1 300.0
H 3 RCH 2 90.0 1 0.0
H 3 RCH 2 90.0 1 60.0
H 3 RCH 2 90.0 1 120.0
H 3 RCH 2 90.0 1 180.0
H 3 RCH 2 90.0 1 240.0
H 3 RCH 2 90.0 1 300.0
X 3 RXX 2 90.0 1 0.0
X 3 D 16 90.0 2 180.0
X 3 DRXX 16 90.0 2 180.0
X 18 RXX 17 90.0 16 0.0
C 17 RCC 18 90.0 19 0.0
C 17 RCC 18 90.0 19 60.0
C 17 RCC 18 90.0 19 120.0
C 17 RCC 18 90.0 19 180.0
C 17 RCC 18 90.0 19 240.0
C 17 RCC 18 90.0 19 300.0
H 17 RCH 18 90.0 19 0.0
H 17 RCH 18 90.0 19 60.0
H 17 RCH 18 90.0 19 120.0
H 17 RCH 18 90.0 19 180.0
H 17 RCH 18 90.0 19 240.0
H 17 RCH 18 90.0 19 300.0
RCC = 1.3915
RCH = 2.4715
RXX = 1.00
D = 3.9
DRXX = 4.90
}
set {
basis cc-pVDZ
guess sad
scf_type out_of_core
print 2
}
thisenergy = energy('scf')
compare_values(refnuc, bz2.nuclear_repulsion_energy(), 5, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 8, "SCF energy") #TEST
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