Subject: MOLCAS: Mulliken charges & oscillator strengths

From: "Nicolas Ferre'" <[email-masked]>
Date: Tue, 11 Feb 2003 16:46:20 +0100

Dear all,

I have a question relative to the calculation of oscillator strengths
and Mulliken charges at the MS-CASPT2 level. If I understand well, the
oscillator strengths are calculated using PMCAS functions (as written in
CPL 288 (1998)) and MS-CASPT2 energies. First question: why it not
possible to use directly the MS-CASPT2 functions ?
Moreover, I am not sure of the procedure for calculating the Mulliken
charges (as obtained in the CASPT2 module output). Are also used the
PMCAS functions ? Or are they MS-CASPT2 functions ?

I really would appreciate any explanations, because I get some
opposite results when I want to compare these two properties (to decide
if a state is ionic or covalent) !

Best regards.

-- 
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Nicolas FERRE' (PhD)
				 phone/fax : +39-0577-234278
Dipartimento di Chimica
Universita` di Siena             mailto:[email-masked]
via Aldo Moro
53100 SIENA (Italia)             http://ccmaol1.chim.unisi.it/
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