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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 30 31 32 33 | #! 6-31G** H2O Test CISD Energy Point
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
# Perform a detci calc using helper function
set {
basis 6-31G**
hd_avg hd_kave
qc_module detci
}
thisenergy = energy('cisd')
clean()
# Perform same detci calc setting all options explicitly
set {
wfn detci
basis 6-31G**
}
set detci {
hd_avg hd_kave
ex_level 2
}
thisenergy = energy('detci')
|