[molpro-user] Quasi-diabatization and wavefuntions

[cjrosa at ualg.pt]

Dear Molpro user?s group,

I want to compute quasi-diabatic A? energy for MRCI wavefunction at Cs  
geometries.

At  linear geometry one of the A? states is degenerate with the A?  
state. I have no problem to reproduce this degeneration of states if  
the A? 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? 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? states are lower and none of  
them are degenerate with the A? state (computed obviously individually).

Question:

Is it possible to do the DDR procedure computing the two A? sates  
individually? For example computing the first  A? state , save the  
MRCI wave function and compute the second A? 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? states together and achieve the  
same results when computing them individually?

Thanks in advance,
Carla Rosa


----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.