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| vibration_correlation_programs [2025/05/22 10:41] – rauhut | vibration_correlation_programs [2025/05/22 14:03] (current) – rauhut |
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| * **''INFO''=//n//** (=1 Default) Additional rovibrational output. By default this will print the nuclear spin statistical weights. ''INFO=2'' provides additional details on the calculation and assignment of nuclear spin statstical weights. ''INFO=3'' enables further integrals, etc. | * **''INFO''=//n//** (=1 Default) Additional rovibrational output. By default this will print the nuclear spin statistical weights. ''INFO=2'' provides additional details on the calculation and assignment of nuclear spin statstical weights. ''INFO=3'' enables further integrals, etc. |
| * **''IRUNIT''=//string//** The default unit for the IR intensities in HITRAN units, i.e. cm$^{-1}$/(molecule cm$^{-2}$). Alternatively, one may use ''IRUNIT=KMMOL'' to specify km/mol. | * **''IRUNIT''=//string//** The default unit for the IR intensities in HITRAN units, i.e. cm$^{-1}$/(molecule cm$^{-2}$). Alternatively, one may use ''IRUNIT=KMMOL'' to specify km/mol. |
| * **''JMAX''=//n//** By default VCI calculations will be performed for non-rotating molecules, i.e. ''J=0''. Rovibrational levels can be computed for arbitrary numbers of ''J$=n$''. This will perform a purely rotational calculation (RCI). To obtain approximate rovibrational energies, vibrational energies have to be added. | * **''JMAX''=//n//** By default VCI calculations will be performed for non-rotating molecules, i.e. ''J=0''. Rovibrational levels can be computed for arbitrary numbers of ''J$=n$''. This keyword is not mandatory as a default for ''JMAX'' will be determined from the partition function. |
| * **''JMAX_PRINT''=//n//** (=3 Default for ''JMAX''>3) This option controls the printout in rovibrational calculations, i.e. the maximum J value, up to which information shall be printed. | * **''JMAX_PRINT''=//n//** (=3 Default for ''JMAX''>3) This option controls the printout in rovibrational calculations, i.e. the maximum J value, up to which information shall be printed. |
| * **''LLPRINT''=//n//** This keyword controls the rovibrational line list printout. ''LLPRINT=1'' prints the transition moments, ''LLPRINT=2'' symmetry information, ''LLPRINT=3'' the Einstein A coefficients, ''LLPRINT=4'' the oscillator strength, and ''LLPRINT=5'' vibrational hot bands. Any of these numbers can be combined, e.g. ''LLPRINT=123'' prints the transition moments, symmetry information and the Einstein A coefficients. This keyword or the ''DUMP_IR'' and/or ''DUMP_RAMAN'' keyword have to be set in order to compute rovibrational intensitites. | * **''LLPRINT''=//n//** This keyword controls the rovibrational line list printout. ''LLPRINT=1'' prints the transition moments, ''LLPRINT=2'' symmetry information, ''LLPRINT=3'' the Einstein A coefficients, ''LLPRINT=4'' the oscillator strength, and ''LLPRINT=5'' vibrational hot bands. Any of these numbers can be combined, e.g. ''LLPRINT=123'' prints the transition moments, symmetry information and the Einstein A coefficients. This keyword or the ''DUMP_IR'' and/or ''DUMP_RAMAN'' keyword have to be set in order to compute rovibrational intensitites. |