/usr/share/doc/psi4/examples/ci-multi.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | #! BH single points, checking that program can run multiple instances of
#! DETCI in a single input, without an intervening clean() call
molecule bh {
B
H 1 1.23
}
set globals {
basis cc-pVDZ
docc [3, 0, 0, 0]
}
ecisd = energy('cisd')
ecisdt = energy('cisdt')
emp3 = energy('mp3')
emp4 = energy('mp4')
|