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The 6-31G++ basis set: An economical basis set for correlated wavefunctions

✍ Scribed by Ross H. Nobes; William R. Rodwell; Leo Radom

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 288 KB
Volume: 3
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540030414

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✦ Synopsis

Abstract

The 6‐31G^++^ basis set is described. This basis set is very similar to the existing 6‐31G^**^ 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 6‐31G^++^ is compared with that of the 6‐31G^**^ and 6‐31G^**^ 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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