[molpro-user] About the VMP2 and VCI calculation

[Yuchen Zhang]

*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
file.*

*memory,20,m*
*basis=vdz*
*orient,mass*
*geomtyp=xyz*
*geometry={*
*   2*
*Oxygen*
*O          0.0000000000        0.0000000000       0.00000000000*
*O          0.0000000000       -1.2300000000       0.00000000000*
*}*
*
*
*hf*
*uccsd(t)*
*optg*
*{frequencies,symm=auto*
*print,low=50}*
*
*
*label1*
*{hf*
*start,atden}*
*{mp2*
*cphf,1}*
*
*
*surf,start1D=label1,dipole=1,sym=auto*
*poly,pmp=1,dipole=1,show=1*
*vscf,type=poly,pmp=2,dipole=1*
*vmp2,type=poly,pmp=3,dipole=1*
---

*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
2006*
*
*
*Thanks a lot*

Yours
Yuchen Zhang
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