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vibration_correlation_programs [2021/08/05 09:49]
rauhutmathea [Options]
vibration_correlation_programs [2022/01/14 15:04] (current)
rauhutdennisdinu [Rovibrational calculations]
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   * **''RAMAN_FAC(n)''=//value//** Set the prefactors for the isotropic and anisotropic Raman transition moments for the calculation of Raman intensities manually. $n=0$ will set the value for $R_0$, $n=2$ the one for $R_2$.   * **''RAMAN_FAC(n)''=//value//** Set the prefactors for the isotropic and anisotropic Raman transition moments for the calculation of Raman intensities manually. $n=0$ will set the value for $R_0$, $n=2$ the one for $R_2$.
   * **''RAMAN_LFREQ''=//value//** (=680 Default, in nm) Raman exciting radiation (laser) frequency.   * **''RAMAN_LFREQ''=//value//** (=680 Default, in nm) Raman exciting radiation (laser) frequency.
 +  * **''PFIT''=//value//** (=0 Default) Fitting of spectroscopic parameters for asymmetric tops, using Watson's reduced operator. ''PFIT=1'' activates the fitting procedure if ''JMAX>0''. Intensities are not needed for the fitting. Currently, the spectroscopic parameters are fitted only with respect to the vibrational ground state. By setting ''PFIT=2'' or higher, additional printout is provided.
 +  * **''PFITRED''=//A/S//** (=A Default) Select between A- and S-reduction.
 +  * **''PFITDAT''=//string//** File name for dumping the term energies for the fitted spectroscopic parameters.