[molpro-user] Error in CI module with SELECT/CON

[Peter Knowles]

The program does have a bug, but only in the sense that it does not  
properly diagnose your invalid input.  According to http:// 
www.molpro.net/info/current//doc/manual/node272.html ,

"The select card should normally be placed directly after the WF or  
REF card(s), or, if present, the RESTRICT cards."

If you move the orbital command before wf, you will no longer be  
violating this requirement; then your input fails because some of the  
configurations you specify have the wrong number of electrons.

Peter

On 15 May 2007, at 15:04, Christian Bürgel wrote:

>
> {ci;occ,15;core,6;wf,26,1,0;orbital,2150.2,type=natural
> select
> con,2,2,2,2,2,2,2,0,0
> con,2,2,2,2,0,2,2,2,0
> con,2,2,2,2,2,2,0,2,0
> con,2,2,2,2,2,2,1,1,0
> con,2,2,2,2,2,1,1,1,1
> con,2,2,2,2,2,2,2,2,2
> con,2,2,2,2,2,1,2,0,1
> con,2,2,2,2,2,0,2,0,2
> con,2,2,2,2,2,1,0,2,1
> }

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030  Skype: callto:// 
pjknowles
Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy/ 
staff/knowles.html