[molpro-user] Calculating Frequencies with dummy atoms
merritjm at unc.edu
Fri Nov 11 20:33:48 GMT 2005
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
Graduate Student, Roger Miller lab
University of North Carolina
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