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On the ab initio geometry optimization of molecular solutes
Author(s) -
Bonaccorsi Rosanna,
Cammi Roberto,
Tomasi Jacopo
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.540120304
Subject(s) - ab initio , basis (linear algebra) , dimer , ab initio quantum chemistry methods , computational chemistry , chemistry , computer science , molecule , mathematics , geometry , organic chemistry
Abstract We present several variants of methods for the automatic search of optimum geometries of solutes via ab initio SCF procedures. The physical meaning of geometry optimization in solution is discussed. Advantages and disadvantages of the different variants are shown making use of calculations on the HF dimer with different basis sets, supplemented by information on the computational times. Suggestions for the most convenient strategies (which in part depend on the nature of the solute) are also done.