ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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, H2O, NH3, CH4, N2, CO, HCN, and HCCH.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540030414
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