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An efficient UMP2 program
Author(s) -
Čársky P.,
Fabian J.,
Hess B. A.,
Schaad L. J.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060509
Subject(s) - allene , chemistry , computational chemistry , isopropyl , gaussian , ion , ethylene , medicinal chemistry , organic chemistry , catalysis
Abstract Timings are reported for 6‐31G*/UMP2 calculations on planar allene, twisted ethylene, cyclopropenyl anion, allyl, ethyl, isopropyl and CF 3 radicals performed by means of the programs GAUSSIAN 80 and HONDO UMP2. The comparison of the two programs is used for pointing out several factors affecting the speed of MP2 calculations.