Conference
The influence of orbital rotation on the energy of closed-shell wavefunctions
Abstract
The orbital dependence of closed-shell wavefunction energies is investigated by performing doubly-occupied configuration interaction (DOCI) calculations, representing the most general class of these wavefunctions. Different local minima are examined for planar hydrogen clusters containing two, four, and six electrons applying (spin) symmetry-broken restricted, unrestricted, and generalised orbitals with real and complex coefficients. Contrary …
Authors
Limacher PA; Kim TD; Ayers PW; Johnson PA; De Baerdemacker S; Van Neck D; Bultinck P
Volume
112
Pagination
pp. 853-862
Publisher
Taylor & Francis
Publication Date
March 19, 2014
DOI
10.1080/00268976.2013.874600
Conference proceedings
Molecular Physics
Issue
5-6
ISSN
0026-8976