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Harmonic Vibrational Frequencies For Non-standard Isotopomers

Harmonic vibrational frequencies for non-standard isotopomers can be obtained in the following two ways:

a) run a harmonic frequency calculation with a non-standard choice of masses via the %masses or %isotopes input

b) save after a frequency calculation for the main isotopomer the files JOBARC, JAINDX, OPTARC and supply a file ISOMASS (each line contains the appropriate mass for the corresponding atom in the ZMAT) or a file ISOTOPES (each line contains the appropriate isotope) and run xjoda. Note that this second procedure does not require a calculation of the whole force field and thus is usually preferred

example for a frequency calculation using non-standard isotopes

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Page last modified on January 15, 2009, at 10:35 PM
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CFOUR is partially supported by the U.S. National Science Foundation.