Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 343–354, 13/20 March 1993
How to Cite
Thakkar, A. J., Koga, T., Saito, M. and Hoffmeyer, R. E. (1993), Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon. Int. J. Quantum Chem., 48: 343–354. doi: 10.1002/qua.560480835
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 8 APR 1993
Koga and Thakkar's reoptimized (9s5p) and (12s7p) Gaussian basis sets for the atoms Li to Ne are contracted to [4s2p] and [7s4p], respectively, and their (4s) and (6s) sets for H and He are contracted to [2s] and [4s], respectively. The basis sets are tested by performing self-cosistent-field (SCF) geometry optimizations on LiH, BeH2, B2H6, CH4, NH3, H2O, and HF. The equilibrium geometries of hydrogen peroxide and hydrazine are determined at both the SCF and fourth-order many-body perturbation theory level. © 1993 John Wiley & Sons, Inc.