Analytical gradient evaluation in coupled-cluster theory

George Fitzgerald; Robert Harrison; William D. Laidig; Rodney J. Bartlett

doi:10.1016/0009-2614(85)80278-5

Analytical gradient evaluation in coupled-cluster theory

George Fitzgerald
, Robert Harrison
, William D. Laidig
, Rodney J. Bartlett

Applied Mathematics and Statistics

Stony Brook University

University of Florida

Research output: Contribution to journal › Article › peer-review

55 Scopus citations

Abstract

First derivatives of the coupled-cluster doubles (CCD) energy have been implemented for the first time. Formulae are presented for the Hartree-Fock reference case. These equations are illustrated by applying CCD gradients to the geometry optimization and harmonic vibrational frequency determination of H₂O and the ¹A₁ and the ¹A₁ state of CH₂.

Original language	English
Pages (from-to)	433-436
Number of pages	4
Journal	Chemical Physics Letters
Volume	117
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(85)80278-5
State	Published - Jun 28 1985

Access to Document

10.1016/0009-2614(85)80278-5

Cite this

@article{3304b5241ea0427997ae635f0be281bd,

title = "Analytical gradient evaluation in coupled-cluster theory",

abstract = "First derivatives of the coupled-cluster doubles (CCD) energy have been implemented for the first time. Formulae are presented for the Hartree-Fock reference case. These equations are illustrated by applying CCD gradients to the geometry optimization and harmonic vibrational frequency determination of H2O and the 1A1 and the 1A1 state of CH2.",

author = "George Fitzgerald and Robert Harrison and Laidig, \{William D.\} and Bartlett, \{Rodney J.\}",

year = "1985",

month = jun,

day = "28",

doi = "10.1016/0009-2614(85)80278-5",

language = "English",

volume = "117",

pages = "433--436",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "5",

}

TY - JOUR

T1 - Analytical gradient evaluation in coupled-cluster theory

AU - Fitzgerald, George

AU - Harrison, Robert

AU - Laidig, William D.

AU - Bartlett, Rodney J.

PY - 1985/6/28

Y1 - 1985/6/28

N2 - First derivatives of the coupled-cluster doubles (CCD) energy have been implemented for the first time. Formulae are presented for the Hartree-Fock reference case. These equations are illustrated by applying CCD gradients to the geometry optimization and harmonic vibrational frequency determination of H2O and the 1A1 and the 1A1 state of CH2.

AB - First derivatives of the coupled-cluster doubles (CCD) energy have been implemented for the first time. Formulae are presented for the Hartree-Fock reference case. These equations are illustrated by applying CCD gradients to the geometry optimization and harmonic vibrational frequency determination of H2O and the 1A1 and the 1A1 state of CH2.

UR - https://www.scopus.com/pages/publications/0011986426

U2 - 10.1016/0009-2614(85)80278-5

DO - 10.1016/0009-2614(85)80278-5

M3 - Article

SN - 0009-2614

VL - 117

SP - 433

EP - 436

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

Analytical gradient evaluation in coupled-cluster theory

Abstract

Access to Document

Other files and links

Fingerprint

Cite this