Gaussian basis sets for polyatomic molecules containing first‐ and second‐row atoms

Abstract

AbstractContracted Gaussian basis sets plus polarization functions generated from the improved generator coordinate Hartree‐Fock (HF) method are used to calculate some physical and chemical properties of the following molecules: CH4, NH3, H2O, SiH4, PH3, and H2S. Ground‐state HF total energies and, at the HF and second‐order Møller–Plesset levels, geometrical parameters, harmonic vibrational frequencies, and electric dipole moments are evaluated and compared with the corresponding experimental values and with those calculated with the 6‐311G** basis sets. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 144–148, 2003