[molpro-user] Calculating Frequencies with dummy atoms
Gutowski, Maciej S
maciej.gutowski at pnl.gov
Fri Nov 11 22:17:14 GMT 2005
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).
From: owner-molpro-user at molpro.chem.cf.ac.uk
[mailto:owner-molpro-user at molpro.chem.cf.ac.uk] On Behalf Of Jeremy
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
I get the error:
Incrementing variable CX by +/- 0.010 BOHR
ILLEGAL DUMMY ATOM: 5
CURRENT STACK: MAIN
Graduate Student, Roger Miller lab
University of North Carolina
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