[molpro-user] Dipole moment problem

[Tatiana Korona]

Hi,

Have you checked if Gaussian freezes the same orbitals in the correlated
calculations as Molpro does?

Best wishes,

Tatiana

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.
>
> basis={
> default=cc-pVTZ
> }
>
> geometry={angstrom;
> Ge
> C,    1,   r1
> H,    2,   r2,  1, 180.0
> }
>
> r1=1.76759
> r2=1.07759
>
> field=[0.005,-0.005]
>
> do i=1,#field
> dip,,,field(i)
>
> rhf;wf,39,2,1;maxit,120;accu,16;
> rccsd;maxit,50;
> eccsd(i)=energy
> enddo
>
> dipccsd=(eccsd(1)-eccsd(2))/(field(1)-field(2))
>
> show,diphf,dipccsd
>
> ---
>
> cheers
>
> 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
>