Re: A problem with the CHARGE keyword in RASSCF?


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Posted by Jellby on July 24, 2008 at 12:18:06:

In Reply to: A problem with the CHARGE keyword in RASSCF? posted by Andy Kerridge on July 23, 2008 at 18:24:00:

: I need to perform a CASSCF calculation on an charged system using MOLCAS 6.4, but when using the charge keyword, as specified in the manual, I receive the error:

I believe the CHARGE keyword was not available for RASSCF in Molcas 6.4, you have to specify the number of active electrons and inactive orbitals...


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if B is 1s22s22p1, what is Li?

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