Pseudospectral contracted configuration interaction from a generalized valence bond reference

Robert B. Murphy; Richard A. Friesner; Murco N. Ringnalda; William A. Goddard

doi:10.1063/1.467611

Pseudospectral contracted configuration interaction from a generalized valence bond reference

Robert B. Murphy, Richard A. Friesner, Murco N. Ringnalda, William A. Goddard

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

Abstract

A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown, to allow for unprecedented multiconfiguration self-consistent-field calculations on large molecules.

Original language	English
Pages (from-to)	2986-2994
Number of pages	9
Journal	Journal of Chemical Physics
Volume	101
Issue number	4
DOIs	https://doi.org/10.1063/1.467611
Publication status	Published - 1 Jan 1994
Externally published	Yes

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10.1063/1.467611

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@article{27e413f9d2884a5892f577cda9195ce7,

title = "Pseudospectral contracted configuration interaction from a generalized valence bond reference",

abstract = "A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown, to allow for unprecedented multiconfiguration self-consistent-field calculations on large molecules.",

author = "Murphy, \{Robert B.\} and Friesner, \{Richard A.\} and Ringnalda, \{Murco N.\} and Goddard, \{William A.\}",

year = "1994",

month = jan,

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doi = "10.1063/1.467611",

language = "English",

volume = "101",

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journal = "Journal of Chemical Physics",

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T1 - Pseudospectral contracted configuration interaction from a generalized valence bond reference

AU - Murphy, Robert B.

AU - Friesner, Richard A.

AU - Ringnalda, Murco N.

AU - Goddard, William A.

PY - 1994/1/1

Y1 - 1994/1/1

N2 - A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown, to allow for unprecedented multiconfiguration self-consistent-field calculations on large molecules.

AB - A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown, to allow for unprecedented multiconfiguration self-consistent-field calculations on large molecules.

U2 - 10.1063/1.467611

DO - 10.1063/1.467611

M3 - Article

AN - SCOPUS:0001288892

SN - 0021-9606

VL - 101

SP - 2986

EP - 2994

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 4

ER -

Pseudospectral contracted configuration interaction from a generalized valence bond reference

Abstract

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