Analytic MBPT(2) second derivatives

Robert J. Harrison; George B. Fitzgerald; William D. Laidig; Rodney J. Barteltt

doi:10.1016/0009-2614(86)87048-8

Analytic MBPT(2) second derivatives

Robert J. Harrison
, George B. Fitzgerald
, William D. Laidig
, Rodney J. Barteltt

Applied Mathematics and Statistics

University of Florida

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

70 Scopus citations

Abstract

The analytical evaluation of second derivatives for the simplest useful correlation method, MBPT(2), is reported. The method is illustrated by application to diazine, N₂H₂. We also report comparisons with second derivatives obtained from numerical Cl energy differences and numerical derivatives of analytically computed first derivatives for N₂H₂.

Original language	English
Pages (from-to)	291-294
Number of pages	4
Journal	Chemical Physics Letters
Volume	124
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(86)87048-8
State	Published - Feb 21 1986

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@article{5727cf404df54171b0a27403e18242e1,

title = "Analytic MBPT(2) second derivatives",

abstract = "The analytical evaluation of second derivatives for the simplest useful correlation method, MBPT(2), is reported. The method is illustrated by application to diazine, N2H2. We also report comparisons with second derivatives obtained from numerical Cl energy differences and numerical derivatives of analytically computed first derivatives for N2H2.",

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

year = "1986",

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T1 - Analytic MBPT(2) second derivatives

AU - Harrison, Robert J.

AU - Fitzgerald, George B.

AU - Laidig, William D.

AU - Barteltt, Rodney J.

PY - 1986/2/21

Y1 - 1986/2/21

N2 - The analytical evaluation of second derivatives for the simplest useful correlation method, MBPT(2), is reported. The method is illustrated by application to diazine, N2H2. We also report comparisons with second derivatives obtained from numerical Cl energy differences and numerical derivatives of analytically computed first derivatives for N2H2.

AB - The analytical evaluation of second derivatives for the simplest useful correlation method, MBPT(2), is reported. The method is illustrated by application to diazine, N2H2. We also report comparisons with second derivatives obtained from numerical Cl energy differences and numerical derivatives of analytically computed first derivatives for N2H2.

UR - https://www.scopus.com/pages/publications/0000401956

U2 - 10.1016/0009-2614(86)87048-8

DO - 10.1016/0009-2614(86)87048-8

M3 - Article

AN - SCOPUS:0000401956

SN - 0009-2614

VL - 124

SP - 291

EP - 294

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Analytic MBPT(2) second derivatives

Abstract

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