[molpro-user] Mulliken pop analysis

[S. Horvath]

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