/usr/share/psi4/samples/sapt4/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 | #! SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction
#! energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI
#! for SAPT. This example uses frozen core as well as MP2 natural orbital
#! approximations.
molecule formamide_dimer {
0 1
C -2.018649 0.052883 0.000000
O -1.452200 1.143634 0.000000
N -1.407770 -1.142484 0.000000
H -1.964596 -1.977036 0.000000
H -0.387244 -1.207782 0.000000
H -3.117061 -0.013701 0.000000
--
0 1
C 2.018649 -0.052883 0.000000
O 1.452200 -1.143634 0.000000
N 1.407770 1.142484 0.000000
H 1.964596 1.977036 0.000000
H 0.387244 1.207782 0.000000
H 3.117061 0.013701 0.000000
units angstrom
}
set {
basis aug-cc-pvdz
df_basis_sapt aug-cc-pvdz-ri
df_basis_scf aug-cc-pvdz-jkfit
guess sad
scf_type df
puream true
print 1
basis_guess true
}
set sapt {
freeze_core true
}
energy('sapt2+(3)')
Eelst = psi4.get_variable("SAPT ELST ENERGY")
Eexch = psi4.get_variable("SAPT EXCH ENERGY")
Eind = psi4.get_variable("SAPT IND ENERGY")
Edisp = psi4.get_variable("SAPT DISP ENERGY")
ESAPT0 = psi4.get_variable("SAPT0 TOTAL ENERGY")
ESAPT2 = psi4.get_variable("SAPT2 TOTAL ENERGY")
ESAPT2p = psi4.get_variable("SAPT2+ TOTAL ENERGY")
ESAPT2pp3 = psi4.get_variable("SAPT2+(3) TOTAL ENERGY")
ESAPT = psi4.get_variable("SAPT TOTAL ENERGY")
Eref = [ -0.04076062059, #TEST
0.04625663134, #TEST
-0.01803478948, #TEST
-0.01182385927, #TEST
-0.02947494369, #TEST
-0.02287621746, #TEST
-0.02461486146, #TEST
-0.02436263800 ] #TEST
compare_values(Eref[0], Eelst, 6, "SAPT Elst") #TEST
compare_values(Eref[1], Eexch, 6, "SAPT Exch") #TEST
compare_values(Eref[2], Eind, 6, "SAPT Ind") #TEST
compare_values(Eref[3], Edisp, 6, "SAPT Disp") #TEST
compare_values(Eref[4], ESAPT0, 6, "SAPT0 total") #TEST
compare_values(Eref[5], ESAPT2, 6, "SAPT2 total") #TEST
compare_values(Eref[6], ESAPT2p, 6, "SAPT2+ total") #TEST
compare_values(Eref[7], ESAPT2pp3, 6, "SAPT2+(3) total") #TEST
compare_values(Eref[7], ESAPT, 6, "SAPT total") #TEST
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