(no subject)

[Kirk Peterson]

Mahalakshmi,

check out the frequency command which appears after the optimization stuff. There
are also several examples in the examples and testjob directory.

best wishes,

Kirk

>  Dear Molpro users,
> 
>  I would like to know whether I could do a frequency calculation to get the
> zero-point
>  energy with molpro. As I looked through the manual, I could not find out
> whether a
>  frequency calculation can be done and I want finally the zero-point energy.
> Thank you very much for all your help.
> 
>  Thanking You,
> Mahalakshmi
> 
> 


-- 

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Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kirk.peterson at pnl.gov
http://www.tricity.wsu.edu/~kipeters/
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