[molpro-user] Cs so-calculation

[Kirk Peterson]

Probably by default the SO operators are not included in the ECP  
library entry
for Cs.  I would check the original reference and manually include  
the appropriate
PP SO parameters.

-Kirk


On May 8, 2006, at 5:42 AM, Km. Ohtsuki wrote:

>
> Dear molpro-users,
>
> I'm trying to calculate spin-orbit interaction of Cs with
> the following input file. But I have an error message,
> "ECPLSX not found".
> For similar calculation of Xe+, the calculations were
> finished with no error messages.
> Main diffirence is ECP. I use ECP_MWB for Cs, and ECP_MDF
> for Xe+.
>
> Thanks for your help,
>
> Km Ohtsuki,
> Univ. of Electro-Communicatios, Tokyo, Japan
>
> /*---------------------- from here ---------------------*/
> ***,Cs with ECP
> basis
> ecp,Cs,ECP46MWB;
> s,Cs,ECP46MWB;
> p,Cs,ECP46MWB;
> end
> gprint,orbital
> geometry
> X,Y
> Cs
> end
> rhf;wf,9,1,1
> multi;occ,4,2,2,0;closed,1,0,0,0;wf,9,1,1;state,2;wf,9,2,1;wf,9,3,1
> ci;wf,9,1,1;noexc;state,2;save,3011.2
> ci;wf,9,2,1;noexc;save,3021.2
> ci;wf,9,3,1;noexc;save,3031.2
> ci;hlsmat,ecp,3011.2,3021.2,3031.2;options,hlstrans=0
> print,vls=1
> /*------------------ end of input file -------------------*/
>
>