[molpro-user] Quasi-diabatization and wavefuntions
cjrosa at ualg.pt
cjrosa at ualg.pt
Tue May 26 12:36:27 BST 2009
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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