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The 6‐31 G ++ basis set: An economical basis set for correlated wavefunctions
Author(s) -
Nobes Ross H.,
Rodwell William R.,
Radom Leo
Publication year - 1982
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.540030414
Subject(s) - basis set , wave function , basis (linear algebra) , chemistry , set (abstract data type) , basis function , atomic physics , function (biology) , molecule , combinatorics , mathematics , computational chemistry , physics , quantum mechanics , mathematical analysis , geometry , computer science , biology , evolutionary biology , programming language
The 6‐31 G ++ basis set is described. This basis set is very similar to the existing 6‐31 G ** set but is somewhat smaller through the use of five (rather than six) second‐order Gaussians ( d functions) and has polarization function exponents optimized for correlated rather than Hartree–Fock wavefunctions. The performance of 6‐31 G ++ is compared with that of the 6‐31 G ** and 6‐31 G ** basis sets through calculation of the geometries and atomization energies for the set of molecules LiH, FH, H 2 O, NH 3 , CH 4 , N 2 , CO, HCN, and HCCH.