Premium
Calculations of molecular vibrational frequencies using semiempirical methods
Author(s) -
Coolidge Michael B.,
Marlin John E.,
Stewart James J. P.
Publication year - 1991
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.540120807
Subject(s) - mindo , mndo , computational chemistry , molecule , molecular vibration , chemistry , vibration , physics , quantum mechanics , organic chemistry
Abstract MINDO/3, MNDO, AM1, and PM3 calculations of molecular vibrational frequencies are reported for 61 molecules. All techniques were applied to both well‐behaved and badly behaved systems. Overall, MINDO/3 and MNDO were found to contain rather large errors whereas AM1 and PM3 were relatively accurate. Since no technique does well for all molecules, the technique used should be chosen based on the molecular vibration of interest. In general, AM1 and PM3 together provide fairly accurate results.