[molpro-user] Dipole moment calculation with CCSD
tania at tiger.chem.uw.edu.pl
Thu Sep 15 18:23:16 BST 2005
Provided that you use 2002.6, you should write
In the first case you have be Molpro default core orbitals and the
expectation-type (nonrelaxed) 1st order properties are calculated.
In the second case (no core orbitals) expectation-type (nonrelaxed) and
orbital-relaxed 1st order properties are calculated. Relaxation with core
is not programmed for CCSD in Molpro.
You can save the CCSD density matrix by typing dm,record, e.g.
and use it e.g. in matrop.
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
On Thu, 15 Sep 2005, Li, Jun wrote:
> 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
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