Ok, I think all is working as expected. Consistent with the table, cepa(0)
includes singles and is equivalent to lccsd
. lccd
is equivalent to cepa(0)
without singles. By declaring method ocepa(0), you’re entering into a contract that overrides keywords, so no-singles doesn’t work (@hrgrimsl, you were setting as a kwarg, not a keyword anyways).
So the below is what I get, and I think it’s sane. Yes, use lccd
.
molecule {
Ne
}
e = energy('lccsd/cc-pvdz')
print(e)
e = energy('lccd/cc-pvdz')
print(e)
e = energy('cepa(0)/cc-pvdz')
print(e)
-128.68046437265727
-128.6802140889028
-128.68046437265727