[molpro-user] calculating the energy of a degenerate state using mrci reg

[Zork Zou]

Hi,
 
use occ,9,3; in casscf and mrci, you'll get degenerate states.
 
wenli

--- On Fri, 11/26/10, Rajagopala Reddy seelam <srgreddyseelam at yahoo.co.in> wrote:


From: Rajagopala Reddy seelam <srgreddyseelam at yahoo.co.in>
Subject: [molpro-user] calculating the energy of a degenerate state using mrci reg
To: "molpro" <molpro-user at molpro.net>
Date: Friday, November 26, 2010, 11:13 PM











Dear Molpro developers and users,

I am trying to calculate the a degenerate state X2E of ch3f molecule which belongs to c3v point group . Since Molpro deals with only abelian point group, I must resort to a lower abelian point group which is Cs point group. The E irreducible representations in C3v correlates with a' + a" irreps. But the calculated two states are not coming as degenerate. Even when I used additional references also, but I did not succeed in getting them same. Here with I am giving the input for the calculation.

***,ionization potential
memory,100,m
basis={h=dz,c=cc-pvtz,f=aug-cc-pvtz}
geomtyp=xyz
geometry={5
equilibrium geometry
c     0.000000    0.000000   -0.636134
h     0.000000    1.029894   -0.984650
h    -0.891914   -0.514947   -0.984650
h     0.891914   -0.514947   -0.984650
f     0.000000    0.000000    0.752306
end}
rhf;occ,7,2;wf,18,1,0;
multi;occ,10,3;closed,4,0;wf,18,1,0;wf,17,1,1;wf,17,2,1;
mrci;occ,10,3;closed,4,0;wf,18,1,0;
mrci;occ,10,3;closed,4,0;wf,17,1,1;ref,2;
mrci;occ,10,3;closed,4,0;wf,17,2,1;ref,1;
exit;

The states x2a' and x2a" should come same, but the energetics are as follows

x2a'    -139.02151211
x2a"   -139.02470637

Thank you for spending your valuable time regarding my query.
                                                                                                                regards


                                                                 S.Rajagopala Reddy
                                                                                      Prof.Mahapatra lab
                                                                                      School of Chemistry
                                                                                  University of Hyderabad


-----Inline Attachment Follows-----


_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net
http://www.molpro.net/mailman/listinfo/molpro-user



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20101128/4730b88c/attachment.html>