/usr/share/psi4/samples/x2c1/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 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 | #! Test of SFX2C-1e on water uncontracted cc-pVDZ-DK
#! The reference numbers are from Lan Cheng's implementation in Cfour
ref_nuc_energy = 8.316179709840201 #TEST
scf_ref_nr_energy = -76.00770336258013 #TEST
scf_ref_rel_energy = -76.059287839660001 #TEST
ccsd_ref_nr_energy = -76.280731819537309 #TEST
ccsd_ref_rel_energy = -76.332592039115724 #TEST
molecule h2o {
O
H 1 R
H 1 R 2 A
R = 2.0
A = 104.5
units bohr
}
set {
scf_type pk
}
basis adecon {
spherical
****
H 0
S 1 1.00
13.0100000 1.0000000
S 1 1.00
1.9620000 1.0000000
S 1 1.00
0.4446000 1.0000000
S 1 1.00
0.1220000 1.0000000
P 1 1.00
0.7270000 1.0000000
****
O 0
S 1 1.00
11720.0000000 1.0000000
S 1 1.00
1759.0000000 1.0000000
S 1 1.00
400.8000000 1.0000000
S 1 1.00
113.7000000 1.0000000
S 1 1.00
37.0300000 1.0000000
S 1 1.00
13.2700000 1.0000000
S 1 1.00
5.0250000 1.0000000
S 1 1.00
1.0130000 1.0000000
S 1 1.00
0.3023000 1.0000000
P 1 1.00
17.7000000 1.0000000
P 1 1.00
3.8540000 1.0000000
P 1 1.00
1.0460000 1.0000000
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
****
}
ccsd_nr_energy = energy('ccsd')
scf_nr_energy = psi4.get_variable("HF TOTAL ENERGY")
set relativistic x2c
set basis_relativistic adecon # shouldn't need to specify
ccsd_rel_energy = energy('ccsd')
scf_rel_energy = psi4.get_variable("HF TOTAL ENERGY")
compare_values(ref_nuc_energy, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(scf_ref_nr_energy, scf_nr_energy, 9, "Non-relativistic SCF energy") #TEST
compare_values(ccsd_ref_nr_energy, ccsd_nr_energy, 9, "Non-relativistic CCSD energy") #TEST
compare_values(scf_ref_rel_energy, scf_rel_energy, 9, "X2C relativistic SCF energy") #TEST
compare_values(ccsd_ref_rel_energy, ccsd_rel_energy, 9, "X2C relativistic CCSD energy") #TEST
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