[molpro-user] About the VMP2 and VCI calculation

Yuchen Zhang yzhang2 at murraystate.edu
Wed Feb 29 21:37:30 GMT 2012

*To whom it may concern*
*I am a beginner of the molpro. I want to do some frequency calculation by
VCI and VMP2 method. I followed the user manual on the web. I repeat the
example that given on the web, which is water. It is working properly, and
get results. But when I  tried to do the O2 molecule and HCN molecule, it
always stopped at  calculating VSCF 3D potential without any error mention.
I list my input file below. I just don't know what's wrong with my input

*   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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20120229/798845eb/attachment.html>

More information about the Molpro-user mailing list