Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes

Susi Lehtola; John Parkhill; Martin Head-Gordon

doi:10.1080/00268976.2017.1342009

Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes

Susi Lehtola, John Parkhill, Martin Head-Gordon

Kemian osasto

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

Alkuperäiskieli	englanti
Lehti	Molecular physics
Vuosikerta	116
Numero	5-6
Sivut	547-560
Sivumäärä	14
ISSN	0026-8976
DOI - pysyväislinkit	https://doi.org/10.1080/00268976.2017.1342009
Tila	Julkaistu - 2018
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Pääsy asiakirjaan

10.1080/00268976.2017.1342009

Siteeraa tätä

@article{9711e3e02d6f42f98dec59d5bb1474b5,

title = "Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes",

keywords = "Strong correlation, orbital optimisation, perfect quadruples, perfect hextuples, polyacenes, DENSITY-FUNCTIONAL THEORY, CONSISTENT-FIELD METHOD, MATRIX RENORMALIZATION-GROUP, CLUSTER DOUBLES MODEL, HARTREE-FOCK THEORY, CONFIGURATION-INTERACTION, WAVE-FUNCTIONS, EXCITED-STATES, HIGHER ACENES, GROUND-STATE",

author = "Susi Lehtola and John Parkhill and Martin Head-Gordon",

year = "2018",

doi = "10.1080/00268976.2017.1342009",

language = "English",

volume = "116",

pages = "547--560",

journal = " Molecular physics",

issn = "0026-8976",

publisher = "Taylor & Francis",

number = "5-6",

}

TY - JOUR

T1 - Orbital optimisation in the perfect pairing hierarchy

T2 - applications to full-valence calculations on linear polyacenes

AU - Lehtola, Susi

AU - Parkhill, John

AU - Head-Gordon, Martin

PY - 2018

Y1 - 2018

KW - Strong correlation

KW - orbital optimisation

KW - perfect quadruples

KW - perfect hextuples

KW - polyacenes

KW - DENSITY-FUNCTIONAL THEORY

KW - CONSISTENT-FIELD METHOD

KW - MATRIX RENORMALIZATION-GROUP

KW - CLUSTER DOUBLES MODEL

KW - HARTREE-FOCK THEORY

KW - CONFIGURATION-INTERACTION

KW - WAVE-FUNCTIONS

KW - EXCITED-STATES

KW - HIGHER ACENES

KW - GROUND-STATE

U2 - 10.1080/00268976.2017.1342009

DO - 10.1080/00268976.2017.1342009

M3 - Article

SN - 0026-8976

VL - 116

SP - 547

EP - 560

JO - Molecular physics

JF - Molecular physics

IS - 5-6

ER -