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Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest
Author(s) -
Goldblum Amiram
Publication year - 1987
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.540080612
Subject(s) - mndo , hydrogen bond , ab initio , chemistry , proton , computational chemistry , molecule , hydrogen , acceptor , chemical physics , physics , organic chemistry , quantum mechanics
Abstract Recent suggestions for correcting HAcceptor interactions within MNDO, together with results of crystallographic analysis, were used to modify this SCF semiempirical calculation for multiple hydrogen bonded associations. Thermodynamic profiles for model systems of biochemical interest such as H 2 OH 2 O, hydration of neutral and charged molecules, dimerizations and proton transfers show the advantages of this method. Its treatment of charges, bonding, geometries, energetics and vibrational frequencies is shown to be comparable to ab initio calculations with various basis sets. However, basic MNDO deficiencies and criteria applied for H‐bonding result in some too high barriers for proton transfers.