Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

Vladimir V. Ivanov; Dmitry I. Lyakh; Ludwik Adamowicz

doi:10.1007/978-90-481-2885-3_9

Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

Vladimir V. Ivanov, Dmitry I. Lyakh, Ludwik Adamowicz

Research output: Chapter in Book/Report/Conference proceeding › Chapter

1 Scopus citations

Abstract

The multireference state specific coupled cluster theory with CAS reference (CASCCSD) is generalized for calculations of electronically excited states. Test calculations have demonstrated high effectivity of the approach in comparison with other approximate approaches and with the full configuration interaction method.

Original language	English (US)
Title of host publication	Challenges and Advances in Computational Chemistry and Physics
Publisher	Springer
Pages	219-249
Number of pages	31
DOIs	https://doi.org/10.1007/978-90-481-2885-3_9
State	Published - 2010

Publication series

Name	Challenges and Advances in Computational Chemistry and Physics
Volume	11
ISSN (Print)	2542-4491
ISSN (Electronic)	2542-4483

Keywords

CAS reference
Excited states
Multireference coupled cluster
Single Fermi vacuum

ASJC Scopus subject areas

Chemistry (miscellaneous)
Physics and Astronomy (miscellaneous)
Computer Science Applications

Access to Document

10.1007/978-90-481-2885-3_9

Cite this

Ivanov, V. V., Lyakh, D. I., & Adamowicz, L. (2010). Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference. In Challenges and Advances in Computational Chemistry and Physics (pp. 219-249). (Challenges and Advances in Computational Chemistry and Physics; Vol. 11). Springer. https://doi.org/10.1007/978-90-481-2885-3_9

Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference. / Ivanov, Vladimir V.; Lyakh, Dmitry I.; Adamowicz, Ludwik.
Challenges and Advances in Computational Chemistry and Physics. Springer, 2010. p. 219-249 (Challenges and Advances in Computational Chemistry and Physics; Vol. 11).

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Ivanov, VV, Lyakh, DI & Adamowicz, L 2010, Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference. in Challenges and Advances in Computational Chemistry and Physics. Challenges and Advances in Computational Chemistry and Physics, vol. 11, Springer, pp. 219-249. https://doi.org/10.1007/978-90-481-2885-3_9

@inbook{bb7cfefd9ecf4682bd6877d5f8398f2f,

title = "Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference",

abstract = "The multireference state specific coupled cluster theory with CAS reference (CASCCSD) is generalized for calculations of electronically excited states. Test calculations have demonstrated high effectivity of the approach in comparison with other approximate approaches and with the full configuration interaction method.",

keywords = "CAS reference, Excited states, Multireference coupled cluster, Single Fermi vacuum",

author = "Ivanov, {Vladimir V.} and Lyakh, {Dmitry I.} and Ludwik Adamowicz",

note = "Funding Information: This work was partially supported by NSF. Publisher Copyright: {\textcopyright} 2010, Springer Science+Business Media B.V.",

year = "2010",

doi = "10.1007/978-90-481-2885-3_9",

language = "English (US)",

series = "Challenges and Advances in Computational Chemistry and Physics",

publisher = "Springer",

pages = "219--249",

booktitle = "Challenges and Advances in Computational Chemistry and Physics",

}

TY - CHAP

T1 - Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

AU - Ivanov, Vladimir V.

AU - Lyakh, Dmitry I.

AU - Adamowicz, Ludwik

PY - 2010

Y1 - 2010

N2 - The multireference state specific coupled cluster theory with CAS reference (CASCCSD) is generalized for calculations of electronically excited states. Test calculations have demonstrated high effectivity of the approach in comparison with other approximate approaches and with the full configuration interaction method.

AB - The multireference state specific coupled cluster theory with CAS reference (CASCCSD) is generalized for calculations of electronically excited states. Test calculations have demonstrated high effectivity of the approach in comparison with other approximate approaches and with the full configuration interaction method.

KW - CAS reference

KW - Excited states

KW - Multireference coupled cluster

KW - Single Fermi vacuum

UR - http://www.scopus.com/inward/record.url?scp=85073191108&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85073191108&partnerID=8YFLogxK

U2 - 10.1007/978-90-481-2885-3_9

DO - 10.1007/978-90-481-2885-3_9

M3 - Chapter

AN - SCOPUS:85073191108

T3 - Challenges and Advances in Computational Chemistry and Physics

SP - 219

EP - 249

BT - Challenges and Advances in Computational Chemistry and Physics

PB - Springer

ER -

Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

Abstract

Publication series

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this