Subject: symmetry vs standard orietation

From: Hua-Jun Fan <[email-masked]>
Date: Sun, 16 Dec 2001 14:43:30 -0600

Dear Netter

I seached CCL archieve and found there was a discussion of
standard orientation. However, I wasn't able to find the
solution to keep G98 from using stardard orientation, yet to
still use the symmetry. If I put  "NOSYM" in the #-route, then I
loose whatever advantages the molecular symmetry gives me in
terms of computation time. My question are:

1) does anyone have a way to use the symmetry in the calculation
(to save computer time) but stop G98 to re-orientate the
molecule during the opt (there is different number of orbital
with each irreducible representations when G98 reorientate the
molecule) For example, I found in one standard orientation, it
shows:

======one orientation====
 There are   227 symmetry adapted basis functions of A  
symmetry.
 There are   225 symmetry adapted basis functions of B1 
symmetry.
 There are   226 symmetry adapted basis functions of B2 
symmetry.
 There are   226 symmetry adapted basis functions of B3 
symmetry.
======another orientation====
 There are   227 symmetry adapted basis functions of A  
symmetry.
 There are   226 symmetry adapted basis functions of B1 
symmetry.
 There are   226 symmetry adapted basis functions of B2 
symmetry.
 There are   225 symmetry adapted basis functions of B3 
symmetry.

It seems once G98 use new standard orientation, the B1 and B3
switched. I would like to prevent this happening.

2) does iop(2/15=1) and iop(2/16=3) contradict to each other?  

Thanks in advance for your time and advice and happy holidays.

Huajun