Hartree–Fock orbitals which obey the nuclear cusp condition

Autor:	Aron J. Cohen, Peter T. A. Galek, Nicholas C. Handy, Garnet Kin-Lic Chan
Rok vydání:	2005
Předmět:	Physics Linear combination of atomic orbitals Quantum mechanics Hartree–Fock method General Physics and Astronomy Molecular orbital theory Molecular orbital Variational Monte Carlo Physical and Theoretical Chemistry Slater-type orbital STO-nG basis sets Basis set
Zdroj:	Chemical Physics Letters. 404:156-163
ISSN:	0009-2614
Popis:	Recently we have constructed a self-consistent field program which uses Slater-type orbital (STO) basis sets. Here, we show how to amend the program so that orbitals are obtained that exactly satisfy the nuclear cusp conditions. Example calculations are presented, and in particular the question of the choice of appropriate STO basis functions is addressed. We examine variational Monte Carlo and the behaviour of the local energy using nuclear cusp-obeying orbitals. We also investigate properties which require the value of the wavefunction at the nucleus; in particular the Fermi contact term is examined.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7b6a2e516d3e2eb7250db0ef14f76856 https://doi.org/10.1016/j.cplett.2005.01.071 Zobrazit plný text záznamu Full Text from ScienceDirect