[molpro-user] Quasi-diabatization and wavefuntions

[cjrosa at ualg.pt]

Dear Molpro users group,

Do to code page problems to figure the prime, my earlier message  
turned out to be confusing. Here I repeat it.

I want to compute quasi-diabatic A(double prime) energy for MRCI  
wavefunction at Cs geometries.

At  linear geometry one of the A(double prime)  states is degenerate  
with the A(prime)  state. I have no problem to reproduce this  
degeneracy of states if the A(double prime)  states are computed  
individually, i.e,

{CI;
WF,10,1,2;ref,2;State,1,1}

{CI;
WF,10,2,2;ref,1;State,1,1}

{CI;
WF, 10,2,2;ref,1;State,1,2}

In the molpro examples for quasi-diabatization, the two A(double  
prime)  states are always computed together ,i.e,

{CI;
WF, 10,2,2;ref,1;State,2
Orbital,diabatic
Save,saveci}

However when computing the two states at the same time, the program  
uses a larger number of doubly external configurations. As a  
consequence, the energies of both  A(double prime)  states are lower  
and none of them are degenerate with the A(prime)  state (computed  
obviously individually).

Question:

Is it possible to do the DDR procedure computing the two A(double  
prime)  sates individually? For example computing the first  A(double  
prime)  state , save the MRCI wave function and compute the second  
A(double prime)  state and save the second MRCI wave function in the  
same file or merging them?

OR

Is there any way to compute the two A(double prime)  states together  
and achieve the same results when computing them individually?

Thanks in advance,

Carla Rosa


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