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Article: A general second order complete active space self-consistent-field solver for large-scale systems

TitleA general second order complete active space self-consistent-field solver for large-scale systems
Authors
KeywordsAO-driven
DMRG-CASSCF
Fe(II)-porphine
Second order CASSCF
Issue Date2017
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 2017, v. 683, p. 291-299 How to Cite?
AbstractWe present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction solver from the orbital optimization in the microiterations, and thus may be easily combined with various modern active space solvers. We also introduce efficient approximate orbital gradient and Hessian updates, and step size determination. We demonstrate its capabilities by calculating the low-lying states of the Fe(II)-porphine complex with modest resources using a density matrix renormalization group solver in a CAS(22, 27) active space and a 3000 AO basis.
Persistent Identifierhttp://hdl.handle.net/10722/243003
ISSN
2020 Impact Factor: 2.328
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorSun, QM-
dc.contributor.authorYang, J-
dc.contributor.authorChan, GKL-
dc.date.accessioned2017-08-25T02:48:35Z-
dc.date.available2017-08-25T02:48:35Z-
dc.date.issued2017-
dc.identifier.citationChemical Physics Letters, 2017, v. 683, p. 291-299-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/10722/243003-
dc.description.abstractWe present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction solver from the orbital optimization in the microiterations, and thus may be easily combined with various modern active space solvers. We also introduce efficient approximate orbital gradient and Hessian updates, and step size determination. We demonstrate its capabilities by calculating the low-lying states of the Fe(II)-porphine complex with modest resources using a density matrix renormalization group solver in a CAS(22, 27) active space and a 3000 AO basis.-
dc.languageeng-
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett-
dc.relation.ispartofChemical Physics Letters-
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.-
dc.subjectAO-driven-
dc.subjectDMRG-CASSCF-
dc.subjectFe(II)-porphine-
dc.subjectSecond order CASSCF-
dc.titleA general second order complete active space self-consistent-field solver for large-scale systems-
dc.typeArticle-
dc.identifier.emailYang, J: juny@hku.hk-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturepostprint-
dc.identifier.doi10.1016/j.cplett.2017.03.004-
dc.identifier.scopuseid_2-s2.0-85014744331-
dc.identifier.hkuros274289-
dc.identifier.volume683-
dc.identifier.spage291-
dc.identifier.epage299-
dc.identifier.isiWOS:000405802200047-
dc.publisher.placeNetherlands-
dc.identifier.issnl0009-2614-

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