Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

Susi Lehtola; Norm M. Tubman; K. Birgitta Whaley; Martin Head-Gordon

doi:10.1063/1.4996044

Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

Susi Lehtola, Norm M. Tubman, K. Birgitta Whaley, Martin Head-Gordon

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

Alkuperäiskieli	englanti
Artikkeli	154105
Lehti	Journal of Chemical Physics
Vuosikerta	147
Numero	15
Sivumäärä	13
ISSN	0021-9606
DOI - pysyväislinkit	https://doi.org/10.1063/1.4996044
Tila	Julkaistu - 21 lokak. 2017
Julkaistu ulkoisesti	Kyllä
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Pääsy asiakirjaan

10.1063/1.4996044

Siteeraa tätä

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title = "Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation",

keywords = "2ND-ORDER PERTURBATION-THEORY, GAUSSIAN-BASIS SETS, DOUBLE-ZETA BASIS, COUPLED-CLUSTER, CI METHOD, SPACES, IMPLEMENTATION, IDENTIFICATION, CONVERGENCE, EXCITATIONS",

author = "Susi Lehtola and Tubman, {Norm M.} and Whaley, {K. Birgitta} and Martin Head-Gordon",

year = "2017",

month = oct,

day = "21",

doi = "10.1063/1.4996044",

language = "English",

volume = "147",

journal = "Journal of Chemical Physics",

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Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation. / Lehtola, Susi; Tubman, Norm M.; Whaley, K. Birgitta et al.
julkaisussa: Journal of Chemical Physics, Vuosikerta 147, Nro 15, 154105, 21.10.2017.

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

TY - JOUR

T1 - Cluster decomposition of full configuration interaction wave functions

T2 - A tool for chemical interpretation of systems with strong correlation

AU - Lehtola, Susi

AU - Tubman, Norm M.

AU - Whaley, K. Birgitta

AU - Head-Gordon, Martin

PY - 2017/10/21

Y1 - 2017/10/21

KW - 2ND-ORDER PERTURBATION-THEORY

KW - GAUSSIAN-BASIS SETS

KW - DOUBLE-ZETA BASIS

KW - COUPLED-CLUSTER

KW - CI METHOD

KW - SPACES

KW - IMPLEMENTATION

KW - IDENTIFICATION

KW - CONVERGENCE

KW - EXCITATIONS

U2 - 10.1063/1.4996044

DO - 10.1063/1.4996044

M3 - Article

SN - 0021-9606

VL - 147

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

M1 - 154105

ER -