[molpro-user] Closed-shell orbitals
kipeters at wsu.edu
Sun Feb 9 17:30:08 GMT 2014
yes, the default is a frozen-core calculation. You can see which orbitals will be frozen by looking near the top of your output towards the end of the integral evaluation.
On Feb 9, 2014, at 6:27 AM, Dawid das <addiw7 at googlemail.com<mailto:addiw7 at googlemail.com>> wrote:
Dear molpro users,
I would like to ask whether I understood correctly the following statement in the 20.2.2 chapter of manual:
"If no CORE card is given, the program uses the same core orbitals as the last CI calculation; if there was none, then the atomic inner shells are taken as core."
Does it mean that by default all of the atomic inner shells will be taken as frozen if I don't use CORE directive at all in my input file?
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