/usr/share/psi/samples/tu5-sapt/input.dat is in psi4-data 1:0.3-5.
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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 | #! Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene),
#! test case 16 from the S22 database
memory 250 mb
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 globals {
BASIS jun-cc-pVDZ
SCF_TYPE DF
FREEZE_CORE True
}
energy('sapt0')
|