State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results

State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results

Abstract: A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence excited states. The theory can be genera...

Full description

Bibliographic Details
Main Author: Marcel Nooijen
Format: Article
Language:English
Published: MDPI AG 2002-06-01
Series:International Journal of Molecular Sciences
Subjects:
Multireference electronic structure
Coupled cluster
Electronically excited states
Automatic code generation
Online Access:http://www.mdpi.com/1422-0067/3/6/656/
id doaj-604dff790cda4212a684efe23a0b4510
record_format Article
spelling doaj-604dff790cda4212a684efe23a0b45102020-11-24T21:10:34ZengMDPI AGInternational Journal of Molecular Sciences1422-00672002-06-013665667510.3390/i3060656State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary ResultsMarcel NooijenAbstract: A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence excited states. The theory can be generalized to arbitrary open-shell systems and takes a form that is akin to equation-of-motion coupled cluster theory, but where all wave function parameters are explicitly optimized for the state of interest. The implementation of the present methods was accomplished in an automated fashion using the recently developed Automatic Program Generator (APG). We present benchmark results for the O2 and F2 molecules and investigate the behaviour of a number of closely related variants within the same general framework.http://www.mdpi.com/1422-0067/3/6/656/Multireference electronic structureCoupled clusterElectronically excited statesAutomatic code generation
collection DOAJ
language English
format Article
sources DOAJ
author Marcel Nooijen
spellingShingle Marcel Nooijen
State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
International Journal of Molecular Sciences
Multireference electronic structure
Coupled cluster
Electronically excited states
Automatic code generation
author_facet Marcel Nooijen
author_sort Marcel Nooijen
title State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
title_short State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
title_full State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
title_fullStr State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
title_full_unstemmed State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
title_sort state selective equation of motion coupled cluster theory: some preliminary results
publisher MDPI AG
series International Journal of Molecular Sciences
issn 1422-0067
publishDate 2002-06-01
description Abstract: A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence excited states. The theory can be generalized to arbitrary open-shell systems and takes a form that is akin to equation-of-motion coupled cluster theory, but where all wave function parameters are explicitly optimized for the state of interest. The implementation of the present methods was accomplished in an automated fashion using the recently developed Automatic Program Generator (APG). We present benchmark results for the O2 and F2 molecules and investigate the behaviour of a number of closely related variants within the same general framework.
topic Multireference electronic structure
Coupled cluster
Electronically excited states
Automatic code generation
url http://www.mdpi.com/1422-0067/3/6/656/
work_keys_str_mv AT marcelnooijen stateselectiveequationofmotioncoupledclustertheorysomepreliminaryresults
_version_ 1716756060050554880

Similar Items