Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone

P. Szalay, Rodney J. Bartlett

Research output: Contribution to journalArticle

55 Citations (Scopus)

Abstract

Recently, the coupled cluster method has been generalized to a two-determinant reference (TD-CC method) applicable to open-shell singlet states. In this paper, we report the formulas and an efficient algorithm to calculate analytic energy derivatives for this new method. The implementation has been carried out in the ACES II many-body ab initio program system. The new method was first applied to the 1Bu state of butadiene and several excited states of ozone. We report geometries and one-electron properties for those states.

Original languageEnglish
Pages (from-to)4936-4944
Number of pages9
JournalThe Journal of Chemical Physics
Volume101
Issue number6
Publication statusPublished - 1994

Fingerprint

Ozone
butadiene
Excited states
determinants
ozone
Derivatives
gradients
Geometry
Electrons
geometry
excitation
electrons
energy
N-(2-acetamido)-2-aminoethanesulfonic acid
1,3-butadiene

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

@article{3b101a6caaf748a6ae64b269dd105fe9,
title = "Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone",
abstract = "Recently, the coupled cluster method has been generalized to a two-determinant reference (TD-CC method) applicable to open-shell singlet states. In this paper, we report the formulas and an efficient algorithm to calculate analytic energy derivatives for this new method. The implementation has been carried out in the ACES II many-body ab initio program system. The new method was first applied to the 1Bu state of butadiene and several excited states of ozone. We report geometries and one-electron properties for those states.",
author = "P. Szalay and Bartlett, {Rodney J.}",
year = "1994",
language = "English",
volume = "101",
pages = "4936--4944",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "6",

}

TY - JOUR

T1 - Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone

AU - Szalay, P.

AU - Bartlett, Rodney J.

PY - 1994

Y1 - 1994

N2 - Recently, the coupled cluster method has been generalized to a two-determinant reference (TD-CC method) applicable to open-shell singlet states. In this paper, we report the formulas and an efficient algorithm to calculate analytic energy derivatives for this new method. The implementation has been carried out in the ACES II many-body ab initio program system. The new method was first applied to the 1Bu state of butadiene and several excited states of ozone. We report geometries and one-electron properties for those states.

AB - Recently, the coupled cluster method has been generalized to a two-determinant reference (TD-CC method) applicable to open-shell singlet states. In this paper, we report the formulas and an efficient algorithm to calculate analytic energy derivatives for this new method. The implementation has been carried out in the ACES II many-body ab initio program system. The new method was first applied to the 1Bu state of butadiene and several excited states of ozone. We report geometries and one-electron properties for those states.

UR - http://www.scopus.com/inward/record.url?scp=0001529910&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001529910&partnerID=8YFLogxK

M3 - Article

VL - 101

SP - 4936

EP - 4944

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

ER -