[molpro-user] Dipole moment problem
tania at tiger.chem.uw.edu.pl
Wed May 4 13:57:02 BST 2005
Have you checked if Gaussian freezes the same orbitals in the correlated
calculations as Molpro does?
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/kwanty/staff/tania/tania_en.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 Wed, 4 May 2005, Evans, Dr C.J. wrote:
> Hi All,
> I am trying to calculate the dipole moment of the ground electronic state of GeCH at the CCSD level of theory. I have used the finite-difference approach, as stated in the manual, but my value of 0.004 D is about a factor of ten different from the GAUSSIAN determined value of 0.05 D. I have notice similar differences when I compare them against results from the program PSI. What am I doing wrong?
> Here is my input.
> C, 1, r1
> H, 2, r2, 1, 180.0
> do i=1,#field
> Dr Corey Evans
> Department of Chemistry
> University of Leicester
> Leicester, LE1 7RH, UK
> phone (office): +44 (0)116 252 2088
> Fax. : +44 (0)116 252 3789
More information about the Molpro-user