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Calculation Of DBOC Using Non-standard Isotopomers

calculation of DBOC using non-standard isotopomers can be obtained in the following two ways:

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

b) save after a DBOC 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 the re-execution of the whole second derivative calculation procedure and thus is usually preferred

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Page last modified on December 10, 2009, at 12:33 AM
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CFOUR is partially supported by the U.S. National Science Foundation.