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Excitation Energies from a Partially Spin-Restricted Wave Function

In: Computing Letters
Author:
V.N. Glushkov Department of Physics, Dnepropetrovsk National University, 49050, Ukraine

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Online Publication Date:
06 Mar 2007
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A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations determining the spatial molecular orbitals for singlet excited states. They present the natural base to describe the electron correlation in excited states using the wellestablished spin-annihilated perturbation theories. The efficiency of the proposed method is demonstrated by calculations of electronic excitation energies for the Be atom and LiH molecule.

Title:
Excitation Energies from a Partially Spin-Restricted Wave Function
Article Type:
Research Article
DOI:
https://doi.org/10.1163/157404007779994223
Language:
English
Pages:
65–69
Keywords:
Partially restricted wave function; orthogonality constraints; excited states; perturbation theory
In:
Computing Letters
In:
Volume 3: Issue 1
Received:
03 Oct 2006
Accepted:
25 Jan 2007
Publisher:
VSP
E-ISSN:
1574-0404
Subjects:
Mathematics & Computer Sciences, Biology

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