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| vibration_correlation_programs [2024/11/13 10:15] – rauhut | vibration_correlation_programs [2024/11/13 10:18] (current) – rauhut |
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| ''VMPx'',//options// | ''VMPx'',//options// |
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| The ''VMPx'' (x=2,3,4) programs allow to perform 2nd to 4th order vibrational Møller-Plesset calculations. 3rd and 4th order perturbation theory is only available for polynomial based PESs. Most of the keywords as described for the ''VCI'' program are also valid for these perturbational programs, i.e. ''%%CITYPE, LEVEX, CIMAX, NDIM, VAM, MPG%%'' and ''INFO''. | The ''VMPx'' (x=2,3,4) programs allow to perform 2nd to 4th order vibrational Møller-Plesset calculations. 3rd and 4th order perturbation theory is only available for polynomial based PESs. Any properties (except energies) will always be computed at the level of VMP2. Most of the keywords as described for the ''VCI'' program are also valid for these perturbational programs, i.e. ''%%CITYPE, LEVEX, CIMAX, NDIM, VAM, MPG%%'' and ''INFO''. |
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| The following //additional options// are available: | The following //additional options// are available: |