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Single-Determinant Theory of Electronic Excited States and Many-Electron Integrals for Explicitly Correlated

Barca, Giuseppe Maria Junior

Description

The aim of this thesis is twofold. Its first part, Part A, is concerned with the development and assessment of a single-determinant theory for electronic excited states. The theory is based on two simple algorithms for finding excited-state solutions to self-consistent field (SCF) equations, the Maximum Overlap Method (MOM) and the Initial Maximum Overlap Method (IMOM). The extent to which these higher SCF solutions are useful approximations to excited states...[Show more]

CollectionsOpen Access Theses
Date published: 2017
Type: Thesis (PhD)
URI: http://hdl.handle.net/1885/128787

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