/usr/share/psi/samples/sapt3/input.dat is in psi4-data 1:0.3-5.
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 = [
-0.013064288753073536,
0.013417916705157205,
-0.0039133249955681489,
-0.0035839111672335846,
-0.0085840890458735719,
-0.0067233919775079899,
-0.0073343251081937171,
-0.0070084937999213524,
-0.0071800248651675766,
-0.0072979084537442042,
-0.0069720771454718396,
-0.0071436082107180637]
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("SAPT SAPT0 ENERGY"))
Echeck.append(psi4.get_variable("SAPT SAPT2 ENERGY"))
Echeck.append(psi4.get_variable("SAPT SAPT2+ ENERGY"))
Echeck.append(psi4.get_variable("SAPT SAPT2+(3) ENERGY"))
Echeck.append(psi4.get_variable("SAPT SAPT2+3 ENERGY"))
Echeck.append(psi4.get_variable("SAPT SAPT2+(CCD) ENERGY"))
Echeck.append(psi4.get_variable("SAPT SAPT2+(3)(CCD) ENERGY"))
Echeck.append(psi4.get_variable("SAPT SAPT2+3(CCD) ENERGY"))
for k in range(0,len(Labels)):
compare_values(Eref[k],Echeck[k],6,Labels[k])
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