[molpro-user] point group identification problem
raman v
vraman16 at gmail.com
Tue Dec 21 14:25:55 GMT 2010
Dear members,
I am facing problem with the MOLPRO's identification of point group of the
given input. I give the following input:
========================================================================================
***,C3H2
memory,1000,M
print,orbitals,civector
geomtyp=xyz
geometry={
C 0.0000000000 0.0000000000 0.2771714009
C 0.0000000000 0.0000000000, 1.0253684098
C 0.0000000000 0.0000000000, 2.3676812771
H 0.0000000000 -0.9243418583, 2.9420608571
H 0.0000000000 0.9243418583 -2.9420608571}
basis=6-31g
hf
========================================================================================
I am using Molpro 2009 version. The program reads this as a Cs point group
whereas in Molpro 2006 verion (and in other programs like gaussian) its read
as C2v point group.
This is of major concern because my intention is to carry out EOM
calculations for which the state symmetry is indeed highly important.
I request you to let me know whether I am erring at any place or whats the
possible solution to this problem
Sincerely
raman
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