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

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

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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)]

Originele taal-2	Engels
Pagina's (van-tot)	7212-7220
Tijdschrift	Journal of Chemical Physics
Volume	94
Nummer van het tijdschrift	11
DOI's	https://doi.org/10.1063/1.460204
Status	Gepubliceerd - 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",

doi = "10.1063/1.460204",

language = "English",

volume = "94",

pages = "7212--7220",

journal = "Journal of Chemical Physics",

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Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron-pair approximation. / Ruttink, P.J.A.; Lenthe, van, J.H.; Zwaans, R. et al.
In: Journal of Chemical Physics, Vol. 94, Nr. 11, 1991, blz. 7212-7220.

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

TY - JOUR

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

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