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Perturbation theory in quantum chemistry

Deng, Jia

Description

This thesis is chiefly concerned with the development of cost-effective approximations to established quantum chemistry methods in terms of perturbative corrections. The central idea involves the use of low-quality calculations as a spring-board to their high-quality, but computationally demanding counterparts. The idea is applied to Self-Consistent Field and second-order M{u00F8}ller-Plesset Perturbation Theory calculations and the performance is thoroughly assessed. Results indicate that,...[Show more]

CollectionsOpen Access Theses
Date published: 2012
Type: Thesis (PhD)
URI: http://hdl.handle.net/1885/150796
DOI: 10.25911/5d514c99aed53
Access Rights: Open Access

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