[molpro-user] About the VMP2 problem

Yuchen Zhang yzhang2 at murraystate.edu
Mon Mar 12 19:56:53 GMT 2012

Dear all
I am a graduate student, which is a beginner of molpro. I wanna us  the
VMP2  method to get an accurate frequency results, hoever, I met some
problem. I followed the user-manual and the example file from the website,
  the example file which is H2O works very well, and get a better results
than harmonic frequency compare to the Experiment Data, but when I set up
my own input file, it always stop at the begin of the vmp2 calculation
without any error mention in the output or input file. Then I follow the
recommendation on the website, which split the single file into several
parts, but still give me the same results, can not process the VMP2
calculation. My input file shows as follow:

*   2*
*O          0.0000000000        0.0000000000       0.00000000000*
*O          0.0000000000       -1.2300000000       0.00000000000*

*The last line of .log file is*

*Calculating VSCF 2D potential*
* Calculating VSCF 3D potential*

*The last line of .out file is*

*PROGRAM * VMP2 (Vibrational MP2 program)   Authors: S. Santra, G. Rauhut
*Thanks a lot*

Yuchen Zhang
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