help

[Kirk Peterson]

Hi,

I seem to have run this successfully.  Why do you think you
are making mistakes??

regards,

Kirk Peterson


------------------------------------------------------------------------------
Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kirk.peterson at pnl.gov
http://www.tricity.wsu.edu/~kipeters/
------------------------------------------------------------------------------
> Dear Molpro Users,
>     I am trying to calculate the spin orbit  interaction and make a
> test. I guess I am making  some mistakes, but I do not known how to
> correct it,
> so I will appreciate any help.
> thanks very much
>    Best regard to all.
> 
>  Here is my input ;
> 
>  ***,clH2
>  punch,clh2so.pun;
>  gprint,orbitals=1
>  basis={spd,cl,vdz;sp,h,vdz}
>  geometry={z;angstrom;
>  cl1
>  h1,cl1,1.5
>  h2,cl1,1.4,h1,160.0}
>  hf;
>  occ,8,2;wf,19,1,1;
>  multi;
>  wf,19,1,1;state,3;wf,19,2,1;
>  ci;wf,19,1,1;save,3011.1;state,3
>  noexc
>  ci;wf,19,2,1;save,3021.1;
>  noexc
>   lsint
>  ci;hlsmat,ls,3011.1,3021.1
>    print,hls=2
> ---
> 
> 
> 
> 


--