[molpro-user] Quasi-diabatization and wavefuntions
cjrosa at ualg.pt
cjrosa at ualg.pt
Fri May 22 17:35:58 BST 2009
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
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