/usr/share/psi4/samples/tu5-sapt/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 | #! Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene),
#! test case 16 from the S22 database
molecule dimer {
0 1
C 0.000000 -0.667578 -2.124659
C 0.000000 0.667578 -2.124659
H 0.923621 -1.232253 -2.126185
H -0.923621 -1.232253 -2.126185
H -0.923621 1.232253 -2.126185
H 0.923621 1.232253 -2.126185
--
0 1
C 0.000000 0.000000 2.900503
C 0.000000 0.000000 1.693240
H 0.000000 0.000000 0.627352
H 0.000000 0.000000 3.963929
units angstrom
}
set {
BASIS jun-cc-pVDZ
SCF_TYPE DF
FREEZE_CORE True
}
energy('sapt0')
Eelst = psi4.get_variable("SAPT ELST ENERGY") #TEST
Eexch = psi4.get_variable("SAPT EXCH ENERGY") #TEST
Eind = psi4.get_variable("SAPT IND ENERGY") #TEST
Edisp = psi4.get_variable("SAPT DISP ENERGY") #TEST
ET = psi4.get_variable("SAPT0 TOTAL ENERGY") #TEST
Eref = [ 85.189064196429, -0.003378388762, 0.003704416103, #TEST
-0.000889316601, -0.001672292164, -0.002235581423 ] #TEST
#psi4.print_variables() #TEST
compare_values(Eref[0], dimer.nuclear_repulsion_energy(), 9, "Nuclear Repulsion Energy") #TEST
compare_values(Eref[1], Eelst, 6, "SAPT0 Eelst") #TEST
compare_values(Eref[2], Eexch, 6, "SAPT0 Eexch") #TEST
compare_values(Eref[3], Eind, 6, "SAPT0 Eind") #TEST
compare_values(Eref[4], Edisp, 6, "SAPT0 Edisp") #TEST
compare_values(Eref[5], ET, 6, "SAPT0 Etotal") #TEST
|