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| 1:28:42 AM PDT - Sat, May 4th 2013 |
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Dear Developer,
Can we do optimization and Freq calculations in the presence of point charge,
As I found numerical Freq give reasonable result but analytical not (many negative freq).
Also It seems external-nuclei plus external-electron interactions are included in total energy
and thus Hessian matrix. Therefore, derivative related properties such as Freq and Optimization should be fine.
Am I correct?
In advance, thanks for all information.
Best regards,
S. Naghavi
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S. Shahab Naghavi
(SISSA)
Scuola Internazionale Superiore di Studi Avanzati
Via Bonomea 265, Tireste, Italy
Phone: +39-403787448
Email(1): snaghavi@sissa.it
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| 12:21:10 PM PDT - Tue, May 7th 2013 |
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| Yes, you should be able to do this.
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