[molpro-user] Re:Dipole moment calculation with CCSD

Jacek Klos jakl at tiger.chem.uw.edu.pl
Thu Sep 15 18:14:57 BST 2005

Dear Li
To obtain dipole moment from CCSD(T) calculations
you may use finite field approach. In the examples of molpro
you can find input with finite filed calculations
Hope that helps
Hi, Colleagues,

I am wondering if anyone has experience of calculating dipole moments
with CCSD? By using the "gexpec,dm", the dipole moment for HF and DFT
are all calculated, but not for CCSD or CCSD(T).  I must have missed
something.  Any help would be appreciated.

Jun Li

Jacek A. Klos
Quantum Chemistry Laboratory     |
Department of Chemistry          |
University of Warsaw             |
Pasteura 1 Street                |
02-093 Warsaw                    |
Poland                           |
(+4822)8220211 ext. 213          |
e-mail: jakl at tiger.chem.uw.edu.pl|

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