/usr/share/psi4/samples/sapt3/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 | #! SAPT2+3(CCD) aug-cc-pVDZ computation of the water dimer interaction energy,
#! using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.
memory 1 GB
molecule dimer {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
--
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561
}
set {
basis aug-cc-pvdz
scf_type df
e_convergence 10
guess sad
freeze_core true
nat_orbs_t3 true
}
energy('sapt2+3(ccd)')
Eref = [ #TEST
-0.01306509072, #TEST
0.01341768624, #TEST
-0.00391313510, #TEST
-0.00358358119, #TEST
-0.00858408936, #TEST
-0.00672343851, #TEST
-0.00733405078, #TEST
-0.00700901577, #TEST
-0.00718054690, #TEST
-0.00729762464, #TEST
-0.00697258964, #TEST
-0.00714412076] #TEST
Labels = [
'SAPT Elst',
'SAPT Exch',
'SAPT Ind',
'SAPT Disp',
'SAPT0 Total',
'SAPT2 Total',
'SAPT2+ Total',
'SAPT2+(3) Total',
'SAPT2+3 Total',
'SAPT2+(CCD) Total',
'SAPT2+(3)(CCD) Total',
'SAPT2+3(CCD) Total']
Echeck = [];
Echeck.append(psi4.get_variable("SAPT ELST ENERGY"))
Echeck.append(psi4.get_variable("SAPT EXCH ENERGY"))
Echeck.append(psi4.get_variable("SAPT IND ENERGY"))
Echeck.append(psi4.get_variable("SAPT DISP ENERGY"))
Echeck.append(psi4.get_variable("SAPT0 TOTAL ENERGY"))
Echeck.append(psi4.get_variable("SAPT2 TOTAL ENERGY"))
Echeck.append(psi4.get_variable("SAPT2+ TOTAL ENERGY"))
Echeck.append(psi4.get_variable("SAPT2+(3) TOTAL ENERGY"))
Echeck.append(psi4.get_variable("SAPT2+3 TOTAL ENERGY"))
Echeck.append(psi4.get_variable("SAPT2+(CCD) TOTAL ENERGY"))
Echeck.append(psi4.get_variable("SAPT2+(3)(CCD) TOTAL ENERGY"))
Echeck.append(psi4.get_variable("SAPT2+3(CCD) TOTAL ENERGY"))
for k in range(0, len(Labels)): #TEST
compare_values(Eref[k], Echeck[k], 6, Labels[k]) #TEST
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