[molpro-user] CIS calcul

[Tatiana Korona]

Hi,

So far there is no such option, but I can add it if needed.

Best wishes,

Tatiana

On Wed, 11 Dec 2013, Merabti karim wrote:

>
>
>
>
> 	hello,
>
> 	I want to make a CIS calculation, and
> when I added the
> option'' THRESH,
> PRINTCI =
> 0.0001'' printed
> for every transition with a greater than 0.0001 coef, it does not
> print all the
> transistion however,
> only 50 premeir
> grans who are more
> than this, my qustion that there are as an option for CIS increased the number of transition printed my input're
> down
>
> 	{cis -11, trans =
> 2
>
> 	orbital, 2140.2
>
> 	THRESH, PRINTCI = 0.0001
>
> 	occ, 74
>
> 	wf, 148,1,0;
>
> 	}
>
>
> 	 
>
>

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)