Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron-pair approximation

P.J.A. Ruttink; J.H. Lenthe, van; R. Zwaans; G.C. Groenenboom

doi:10.1063/1.460204

Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron-pair approximation

P.J.A. Ruttink, J.H. Lenthe, van, R. Zwaans, G.C. Groenenboom

Macromolecular and Organic Chemistry

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Abstract

A new size-consistent extension to the multireference CI method is described. The method termed multireference CEPA (MRCEPA) is akin to a multireference CEPA(0) approach, though nonlinear terms do receive sep. attention. We show the performance of the approach in some model systems, as well as in an application to calcn. of ground and excited pp* states of ethylene. [on SciFinder (R)]

Original language	English
Pages (from-to)	7212-7220
Journal	Journal of Chemical Physics
Volume	94
Issue number	11
DOIs	https://doi.org/10.1063/1.460204
Publication status	Published - 1991

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title = "Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron-pair approximation",

abstract = "A new size-consistent extension to the multireference CI method is described. The method termed multireference CEPA (MRCEPA) is akin to a multireference CEPA(0) approach, though nonlinear terms do receive sep. attention. We show the performance of the approach in some model systems, as well as in an application to calcn. of ground and excited pp* states of ethylene. [on SciFinder (R)]",

author = "P.J.A. Ruttink and {Lenthe, van}, J.H. and R. Zwaans and G.C. Groenenboom",

year = "1991",

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journal = "Journal of Chemical Physics",

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T1 - Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron-pair approximation

AU - Ruttink, P.J.A.

AU - Lenthe, van, J.H.

AU - Zwaans, R.

AU - Groenenboom, G.C.

PY - 1991

Y1 - 1991

N2 - A new size-consistent extension to the multireference CI method is described. The method termed multireference CEPA (MRCEPA) is akin to a multireference CEPA(0) approach, though nonlinear terms do receive sep. attention. We show the performance of the approach in some model systems, as well as in an application to calcn. of ground and excited pp* states of ethylene. [on SciFinder (R)]

AB - A new size-consistent extension to the multireference CI method is described. The method termed multireference CEPA (MRCEPA) is akin to a multireference CEPA(0) approach, though nonlinear terms do receive sep. attention. We show the performance of the approach in some model systems, as well as in an application to calcn. of ground and excited pp* states of ethylene. [on SciFinder (R)]

U2 - 10.1063/1.460204

DO - 10.1063/1.460204

M3 - Article

SN - 0021-9606

VL - 94

SP - 7212

EP - 7220

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron-pair approximation

Abstract

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