Can spin-orbit use both all-E and ECP basis sets simultaneously?
linzh at nankai.edu.cn
Mon Jan 19 04:17:15 GMT 2004
Dear molpro users,
Can molpro porform spin-orbit coupling calculations using both all-electronic and
ECP basis sets simultaneously?
For example, to compute HBr mulecule by MRCI+SO, it seems that only all-electronic
basis sets can be selected for Br atom, because H atom has no ECP basis sets and
cannot be used.
Is it right?
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