ISOEFF98

ISOEFF98. A program for studies of isotope effects using Hessian modifications A new program for calculations of isotope effects has been developed. It requires only force constants for substrate and transition states as the external data. All other calculational steps are integrated into the program. ISOEFF98 has features of Hessian modification and scale factor optimization. The first of these allows studies of isotope effect changes upon weakening or strengthening of internal coordinates. The second feature allows fitting of the calculated isotope effects to the experimental value by scaling of molecular frequencies.

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  1. Anisimov, Victor; Paneth, Piotr: ISOEFF98. A program for studies of isotope effects using Hessian modifications (1999)