1. Highly accurate Gaussian basis sets for the atoms from H through Xe.
- Author
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Librelon, P. R. and Jorge, F. E.
- Subjects
- *
GAUSSIAN basis sets (Quantum mechanics) , *HARTREE-Fock approximation , *XENON , *ATOMIC orbitals - Abstract
An improved generator coordinate HartreeFock (IGCHF) method is used to generate highly accurate Gaussian basis sets (GBSs) for the atoms from H (Z = 1) through Xe (Z = 54). In this method the GriffinHillWheelerHartreeFock equations are integrated using the integral discretization technique. From these basis sets the ground-state HF total energies are calculated and compared with the corresponding values obtained with GBSs of the same size, generated with the original generator coordinate HartreeFock method, and with a numerical HF method. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 190193, 2003 [ABSTRACT FROM AUTHOR]
- Published
- 2003
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