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Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon

1993; Wiley; Volume: 48; Issue: S27 Linguagem: Inglês

10.1002/qua.560480835

1097-461X

Ajit J. Thakkar, Toshikatsu Koga, Maki Saito, Ruth E. Hoffmeyer,

Spectroscopy and Quantum Chemical Studies

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.