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Correlation balance in basis sets for electronic structure calculations
Author(s) -
Gordon Mark S.,
Truhlar Donald G.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560310110
Subject(s) - chemistry , homolysis , electronic correlation , bond dissociation energy , basis (linear algebra) , computational chemistry , polarization (electrochemistry) , electronic structure , molecule , dissociation (chemistry) , mathematics , radical , organic chemistry , geometry
The balanced addition of polarization functions to the 6–31G and 6–311G basis sets for correlated wave functions is evaluated using bond energy predictions at the MP 2 and full MP 4 levels as a measure of correlation‐balanced basis sets. The homolytic dissociations of the XH bonds in H 2 , CH 4 , NH 3 , H 2 O, and HF and the XY bonds in C 2 H 6 , NH 2 NH 2 , HOOH, and CH 3 OH are used as the basis for the evaluation. It is found that correlation balance is achieved for HH, XH, and XY bonds, particularly at the MP 2 level, only if at least as many polarization sets, and sometimes more, are added to the hydrogens as are added to the heavy atoms.