Full CI results for Be2 and (H2)2 in large basis sets

R. J. Harrison; N. C. Handy

doi:10.1016/0009-2614(83)87105-X

Full CI results for Be₂ and (H₂)₂ in large basis sets

R. J. Harrison
, N. C. Handy

Applied Mathematics and Statistics

University of Cambridge

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

114 Scopus citations

Abstract

The ground-state potential curve of the beryllium dimer is investigated within the frozen-core approximation at the full CI level of accuracy with a series of large gaussian basis sets. The largest basis (8s + 5p + 2d + 1f on each atom) yielded 1.86 kcal/mole and 4.75 a_o for D_e and R_e. The interaction in the hydrogen molecule dimer is examined at a planar T geometry in an 80 function gaussian basis. Results are presented at the single-and multi-reference SDCI and full CI levels of accuracy. The full CI calculation included 912464 CSFs and predicted an interaction energey of 165 μhartree at this geometry.

Original language	English
Pages (from-to)	97-101
Number of pages	5
Journal	Chemical Physics Letters
Volume	98
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(83)87105-X
State	Published - Jun 17 1983

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title = "Full CI results for Be2 and (H2)2 in large basis sets",

abstract = "The ground-state potential curve of the beryllium dimer is investigated within the frozen-core approximation at the full CI level of accuracy with a series of large gaussian basis sets. The largest basis (8s + 5p + 2d + 1f on each atom) yielded 1.86 kcal/mole and 4.75 ao for De and Re. The interaction in the hydrogen molecule dimer is examined at a planar T geometry in an 80 function gaussian basis. Results are presented at the single-and multi-reference SDCI and full CI levels of accuracy. The full CI calculation included 912464 CSFs and predicted an interaction energey of 165 μhartree at this geometry.",

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AU - Harrison, R. J.

AU - Handy, N. C.

PY - 1983/6/17

Y1 - 1983/6/17

N2 - The ground-state potential curve of the beryllium dimer is investigated within the frozen-core approximation at the full CI level of accuracy with a series of large gaussian basis sets. The largest basis (8s + 5p + 2d + 1f on each atom) yielded 1.86 kcal/mole and 4.75 ao for De and Re. The interaction in the hydrogen molecule dimer is examined at a planar T geometry in an 80 function gaussian basis. Results are presented at the single-and multi-reference SDCI and full CI levels of accuracy. The full CI calculation included 912464 CSFs and predicted an interaction energey of 165 μhartree at this geometry.

AB - The ground-state potential curve of the beryllium dimer is investigated within the frozen-core approximation at the full CI level of accuracy with a series of large gaussian basis sets. The largest basis (8s + 5p + 2d + 1f on each atom) yielded 1.86 kcal/mole and 4.75 ao for De and Re. The interaction in the hydrogen molecule dimer is examined at a planar T geometry in an 80 function gaussian basis. Results are presented at the single-and multi-reference SDCI and full CI levels of accuracy. The full CI calculation included 912464 CSFs and predicted an interaction energey of 165 μhartree at this geometry.

UR - https://www.scopus.com/pages/publications/0002346177

U2 - 10.1016/0009-2614(83)87105-X

DO - 10.1016/0009-2614(83)87105-X

M3 - Article

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VL - 98

SP - 97

EP - 101

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

Full CI results for Be₂ and (H₂)₂ in large basis sets

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