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Example For A Frequency Calculation Using Non-standard Isotopes

a) input and output for orginal HF-SCF frequency calculation for the main isotopomer

input

output

b) save after the calculation JAINDX, JOBARC, and OPTARC.

c) add either file

ISOMASS (list of masses in ZMAT ordering)

or

ISOTOPES (list of isotopes in ZMAT ordering)

c) run module xjoda (to be replaced in next release by xcfour)

output file when supplying file ISOMASS: output

output file when supplying file ISOTOPES: output

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Page last modified on November 29, 2010, at 04:31 PM
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CFOUR is partially supported by the U.S. National Science Foundation.