[molpro-user] Calculating Frequencies with dummy atoms

[Gutowski, Maciej S]

Jeremy, 
 
You will face a problem when mass-weighting the calculated hessian. You
might use artificial masses for dummy atoms. You might want to look at
our paper, in which we dealt with this problem. 
 
Int. J. Quantum Chem., 80, 1024, (2000).
 
Thanks, Maciek

________________________________

From: owner-molpro-user at molpro.chem.cf.ac.uk
[mailto:owner-molpro-user at molpro.chem.cf.ac.uk] On Behalf Of Jeremy
Merritt
Sent: Friday, November 11, 2005 12:34 PM
To: molpro-user at molpro.net
Subject: [molpro-user] Calculating Frequencies with dummy atoms


Is it possible to do a frequency calculation with atoms dummied out?
For example when using additional bond functions.
 
I cant get the additional basis functions when I put them on X or Q
dummy atoms
 
I get the error:
 Incrementing variable CX     by +/- 0.010 BOHR
 ILLEGAL DUMMY ATOM:    5
 CURRENT STACK:      MAIN

thanks
 
___________________________
Jeremy Merritt
Graduate Student, Roger Miller lab
University of North Carolina
Chapel Hill
 
Voice:919-962-1579
Fax:919-843-6041
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