The role of static and dynamic correlation in molecular electronic structure, spectroscopy, and intermolecular interactions.

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Title

The role of static and dynamic correlation in molecular electronic structure, spectroscopy, and intermolecular interactions.

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

Electron correlation is a central problem in quantum chemistry. This thesis explores the role that static and dynamic correlation play in three different computational applications: The basis set dependence of energy calculations; the formation of a dicationic dimer; and the calculation of the spectra and ground states of metallophthalocyanines. The basis set dependence of the static correlation energy is established for a chemically diverse collection of atoms and molecules, and shown to con...

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Format

Research paper

Research format

Thesis

Thesis level

Doctoral

Date created

2016

Creator

Wallace, Andrew James

URL

http://hdl.handle.net/10092/13038

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