[molpro-user] Mulliken pop analysis

[Kirk Peterson]

Dear Samantha,

it appears you are calculating doublet states, hence once you turn on  
spin-orbit coupling each
of your SO roots will be doubly degenerate.  I'm surprised your pop  
input works at all since
once you turn on SO you actually lose the normal symmetry labels since  
Lambda is no long
a good label for the states (only Omega, but symmetry adaptation is  
done only for
triplet states in Molpro anyway).

-Kirk

On May 13, 2009, at 5:39 AM, S. Horvath wrote:

> Dear Users,
>
> Before I pose my question, I just wanted to say thanks to Jacek Klos  
> for
> the suggestion about the twoint= tolerance for my SO problem and to  
> all
> of you for entertaining my questions as I learn this program.
>
> Now I have a separate problem dealing with the state declaration for
> performing a Mulliken population analysis after a MR-SO-CISD
> calculation. This question is two-fold.
>
> (1) When I use the state labels from the MCSCF (bottom of input), I  
> get
> an error message:
>
> THE RECORD CONTAINS THE FOLLOWING MRCI DATA:
> DENSITY/TRANSITION  SET= 1  STATE=101.1  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET= 2  STATE=102.1  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET= 3  STATE=201.1  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET= 4  STATE=202.1  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET= 5  STATE=101.2  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET= 6  STATE=102.2  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET= 7  STATE=201.2  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET= 8  STATE=202.2  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET= 9  STATE=101.3  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET=10  STATE=102.3  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET=11  STATE=201.3  MS2=1  NELEC= 15
> DENSITY/TRANSITION  SET=12  STATE=202.3  MS2=1  NELEC= 15
>
> If I change the state declaration to ones suggested by the error
> message, I still get the same error message back again. I believe this
> issue to be related to my second question.
>
> (2) It comes back to earlier question about why I have "12 energies"  
> but
> only "6 states." The final SO energies for my 6 states are listed  
> twice.
> At first I thought that it was a silly misprint, but it seems to be a
> larger issue because there are 12 states in the MR-SO-CISD density
> matrix. Moreover the state declarations are very confusing to me.
>
> Any suggestions that you have would be much appreciated. Please don't
> hesitate to let me know if something is unclear or if more information
> is necessary.
>
> Thanks so much,
> Samantha Horvath
> 1st-time Molpro user
>
> ===================
> Input
> ===================
> SO calc w/ mrci
> {ci;maxiter,50;
> hlsmat,ecp,4010.1,4030.1,4050.1; !rerun CI with SO info
> dm,4070.2}
>
> !call Mulliken population analysis
> {pop;density,4070.2,state=1.1}   !should be X-state
> {pop;density,4070.2,state=1.3}   !should be A-state
> {pop;density,4070.2,state=1.2}   !should be A'-state
> {pop;density,4070.2,state=2.2}   !should be a-state
> {pop;density,4070.2,state=2.3}   !should be a'-state
> {pop;density,4070.2,state=2.1}   !should be B-state
>
>
>
> -- 
> Samantha Horvath
> McCoy Research Group
> 2144 Newman-Wolfrom
> *********************
> 120 W. 18th Ave.
> Box #234
> Columbus, OH 43210
> 614-688-8180
>
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