The 6‐31 G  ++  basis set: An economical basis set for correlated wavefunctions | Zendy

Nobes Ross H. | Zendy; Rodwell William R. | Zendy; Radom Leo | Zendy

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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.

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