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| vibration_correlation_programs [2024/08/29 09:52] – rauhut | vibration_correlation_programs [2024/11/13 10:18] (current) – rauhut |
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| T. Mathea, G. Rauhut, //Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum terms.// [[https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26762|J. Comput. Chem.]] **42**, 2321–2333 (2021).\\ | T. Mathea, G. Rauhut, //Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum terms.// [[https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26762|J. Comput. Chem.]] **42**, 2321–2333 (2021).\\ |
| T. Mathea, T. Petrenko, G. Rauhut, //Advances in vibrational configuration interaction theory - part 2: Fast screening of the correlation space.//. [[https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26764|J. Comput. Chem.]] **43**, 6–18 (2022).\\ | T. Mathea, T. Petrenko, G. Rauhut, //Advances in vibrational configuration interaction theory - part 2: Fast screening of the correlation space.//. [[https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26764|J. Comput. Chem.]] **43**, 6–18 (2022).\\ |
| T. Mathea, G. Rauhut, //Assignment of vibrational states within configuration interaction calculations//, [[https://dx.doi.org/10.1063/5.0009732|J. Chem. Phys.]] **152**, 194112 (2020).\\ | B. Schröder, G. Rauhut, //From the automated calculation of potential energy surfaces to accurate vibrational spectra//, [[https://doi.org/10.1021/acs.jpclett.4c00186|J. Phys. Chem. Lett.]] **15**, 3159 (2024).\\ |
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| * **''SAVE''=//record//** This keyword specifies the record where to dump the VCI information. | * **''SAVE''=//record//** This keyword specifies the record where to dump the VCI information. |
| * **''START''=//record//** This card specifies the record from where to read the VSCF information. As the VSCF information usually is stored in the same record as the polynomials, it is usually defined in the ''POLY'' program. | * **''START''=//record//** This card specifies the record from where to read the VSCF information. As the VSCF information usually is stored in the same record as the polynomials, it is usually defined in the ''POLY'' program. |
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| ===== The vibrational Møller-Plesset programs (VMP2, VMP3, VMP4) ===== | ===== The vibrational Møller-Plesset programs (VMP2, VMP3, VMP4) ===== |
| ''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. Most of the keywords as described for the ''VCI'' program are also valid for these perturbational programs, i.e. ''%%CITYPE, LEVEX, CIMAX, NGRID, NDIM, NBAS, VAM, DIPOLE, 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: |
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| | * **''QDEG''=//n//** (=0 default) Quasi-degenerate VMP2 theory (QDVMP2) can be called by ''QDEG=1'' for polynomial based PESs. |
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| <code> | <code> |
| mp2 | mp2 |
| optg | optg |
| {frequencies,symm=auto | frequencies,symm=auto |
| print,low=50} | |
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| label1 | label1 |