Comparison of configuration interaction expansions based on different orbital transformations

Autor:	Surat Palalikit, Isaiah Shavitt, Bruce J. Rosenberg
Rok vydání:	2009
Předmět:	Chemistry Molecular orbital theory Cubic harmonic Condensed Matter Physics Atomic and Molecular Physics and Optics Slater-type orbital Linear combination of atomic orbitals Quantum mechanics Molecular orbital Astrophysics::Earth and Planetary Astrophysics Complete active space Physical and Theoretical Chemistry Basis set Natural bond orbital
Zdroj:	International Journal of Quantum Chemistry. 10:33-46
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560100804
Popis:	The characteristics of CI expansions based on different types of orbitals (all obtained from the same basis set) are compared in a series of calculations on the water molecule. The orbitals compared include canonical SCF molecular orbitals, natural orbitals, and two other types related to these. The comparisons include energy and property convergence and the distribution of magnitudes of the off-diagonal elements of the Hamiltonian matrix and of the eigenvector components. The implications of the results are discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a78ac1f63072c0713b7784e83d87a520 https://doi.org/10.1002/qua.560100804 Zobrazit plný text záznamu Plný text