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vibration_correlation_programs [2024/08/29 09:43] – rauhutvibration_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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     * ''RBAS=3'' refers to a molecule specific rotational basis (MSRB) obtained from a linear combination of primitive symmetric top functions.     * ''RBAS=3'' refers to a molecule specific rotational basis (MSRB) obtained from a linear combination of primitive symmetric top functions.
     * ''RBAS=4'' uses a molecule specific rotational basis (MSRB) generated from a linear combination of Wang combinations.     * ''RBAS=4'' uses a molecule specific rotational basis (MSRB) generated from a linear combination of Wang combinations.
-    * ''RBAS=5'' symmetrized Wang combinations are used, which results in a real-valued RVCI matrix, while all other bases lead to a complex RVCI matrix.+    * ''RBAS=5'' symmetrized Wang combinations are used, i.e. $|J K \tau> = i^\tau(-1)^\sigma/\sqrt{2} (|JK> + (-1)^{J+K+\tau}|J-K>)$, which results in a real-valued RVCI matrix, while all other bases lead to a complex RVCI matrix.
   * **''RVINTTHR''=//value//** (=10$^{-6}$ Default) Threshold for printing rovibrational lines relative to the intensity of the strongest line.   * **''RVINTTHR''=//value//** (=10$^{-6}$ Default) Threshold for printing rovibrational lines relative to the intensity of the strongest line.
   * **''RAMAN_POLANG''=//value//** (=90 Default) Raman polarization angle defining the prefactors mixing the isotropic and anisotropic Raman transition moments for the calculation of Raman intensities.   * **''RAMAN_POLANG''=//value//** (=90 Default) Raman polarization angle defining the prefactors mixing the isotropic and anisotropic Raman transition moments for the calculation of Raman intensities.
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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.
 +
  
 ===== The vibrational Møller-Plesset programs (VMP2, VMP3, VMP4) ===== ===== The vibrational Møller-Plesset programs (VMP2, VMP3, VMP4) =====
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 ''VMPx'',//options// ''VMPx'',//options//
  
-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''. 
 + 
 +The following //additional options// are available: 
 + 
 +   * **''QDEG''=//n//** (=0 default) Quasi-degenerate VMP2 theory (QDVMP2) can be called by ''QDEG=1'' for polynomial based PESs.
  
 <code> <code>
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 mp2 mp2
 optg optg
-{frequencies,symm=auto +frequencies,symm=auto
- print,low=50}+
  
 label1 label1