Can I read Polarized basis sets of Slater‐type orbitals: H to Ne atoms on EtoBox?

Polarized basis sets of Slater‐type orbitals: H to Ne atoms by I. Ema; J. M. García de la Vega; G. Ramírez; R. López; J. Fernández Rico; H. Meissner; J. Paldus is a Chemistry article available to read on EtoBox.

What is Polarized basis sets of Slater‐type orbitals: H to Ne atoms about?

## Abstract We present three Slater‐type atomic orbital (STO) valence basis (VB) sets for the first and second row atoms, referred to as the VB1, VB2, and VB3 bases. The smallest VB1 basis has the following structure: [3, 1] for the H and He atoms, [5, 1] for Li and Be, and [5, 3, 1] for the B to Ne series. For the VB2 and VB3 bases, both the number of shells and the number of functions per shell are successively increased by one with respect to VB1. With the exception of the H and Li atoms, the exponents for the VB1 bases were obtained by minimizing the sum of the Hartree–Fock (HF) and frozen‐core singles and doubles configuration interaction (CISD FC) energies of the respective atoms in their ground state. For H and Li, we minimized the sum of the HF and CISD FC energies of the corresponding diatoms (i.e., of H~2~ or Li~2~) plus the ground‐state energy of the atom. In the case of the VB2 basis sets, the sum that was minimized also included the energies of the positive and negative ions, and for the VB3 bases, the energies of a few lowest lying excited states of the atom. To account for the core correlations, the VB__x__ (__x__ = 1, 2, and 3) basis sets for the Li to Ne series wer

Who reads Polarized basis sets of Slater‐type orbitals: H to Ne atoms?

Author

I. Ema; J. M. García de la Vega; G. Ramírez; R. López; J. Fernández Rico; H. Meissner; J. Paldus

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2003

Language

EN

Field

Chemistry (Physical Sciences)