[molpro-user] Symmetry and SP problems

Wafaa Fawzy wafaa.fawzy at murraystate.edu
Tue May 11 21:34:12 BST 2010

Dear Molpro Users,

I have the two following issues with MOLPRO2009.1

1.       Success of Geometry Optimization calculations with different
UCCSD(T) and various basis sets for my molecule depends on the choice of the
unique symmetry axis?.   With aug-cc-pVDZ, the unique axis is the X axis,
with aug-cc-pVTZ the unique axis is the y-axis.   Then with the pVQZ basis,
the calculations give rohf error.  It is strange that when I specify
symmetry as X with the pVDZ basis, I get error whereas if I do not specify
the symmetry the calculations converge without error.  Can anyone help with
this issue.

2.       For calculating a cut through the PES with MOLPRO2006.2, I use the
option noorient and this works.  With MOLPRO 2009.1, the option noorient
results gives exactly the same energy for all various angles? What is the
option "noorient" is really doing?


Thanks in advance for your help, Wafaa


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