The spin-flip guide to multi-reference quantum chemistry

Thumbnail Image
Date
2019-01-01
Authors
Mato, Joani
Major Professor
Advisor
Mark S. Gordon
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Research Projects
Organizational Units
Organizational Unit
Journal Issue
Is Version Of
Versions
Series
Department
Chemistry
Abstract

This dissertation is themed around multi-reference methods in quantum chemistry, focusing in particular on the spin-flip family of methods. Chapter 2 contains the details of an application

study on the excited states properties of 5-formylcytosine and 5-hydroxymethylcytosine,

two naturally occurring cytosine derivative bases. Chapter 3 investigates the Born-

Oppenheimer and beyond-Born-Oppenheimer stability of the experimentally elusive

ethylenedione molecule (OCCO). Chapter 4 introduces a new spin-correct spin-flip

quantum mechanical method based on the ORMAS-CI formalism by Ivanic, here labeled

SF-ORMAS, while Chapter 5 expands on SF-ORMAS with analytic nuclear gradients.

Lastly, Chapter 6 discusses the derivation and implementation of the non-adiabatic

couplings for the SF-ORMAS method.

Comments
Description
Keywords
Citation
DOI
Source
Subject Categories
Copyright
Thu Aug 01 00:00:00 UTC 2019