[molpro-user] About the VMP2 and VCI calculation

Michael Neff neff at theochem.uni-stuttgart.de
Mon Mar 5 14:34:19 GMT 2012

Dear Mr. Zhang,

The O2 molecule has only one normal coordinate. Therefore there are no 
2D and 3D surfaces and according to the theory, the VSCF results would 
be the exact results and no vibrational correlation calculation would be 
needed. However since our focus was not to calculate 2 atomic molecules, 
the special treatment for these systems was not implemented. I will try 
to do so soon.

Concerning the HCN molecule: Could you please send me the Input and 
output file, so that i can have a look at them and try to find the problem.

Michael Neff


  Michael Neff
  Institut f. Theoretische Chemie
  Universitaet Stuttgart
  Pfaffenwaldring 55
  D-70569 Stuttgart               Phone :  +49/(0)711/685-69081
  Germany                         E-Mail : neff at theochem.uni-stuttgart.de


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