[molpro-user] Closed-shell orbitals

Peterson, Kirk kipeters at wsu.edu
Sun Feb 9 17:30:08 GMT 2014

Dear Dawid,

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.

best regards,


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?

Best wishes,

Dawid Grabarek
Molpro-user mailing list
Molpro-user at molpro.net<mailto:Molpro-user at molpro.net>

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