Full CI calculations on BH, H2O, NH3, and HF

R. J. Harrison; N. C. Handy

doi:10.1016/0009-2614(83)80579-X

Full CI calculations on BH, H₂O, NH₃, and HF

R. J. Harrison
, N. C. Handy

Applied Mathematics and Statistics

Stony Brook University

University of Cambridge

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

200 Scopus citations

Abstract

Full CI calculations are reported on BH (double-zeta plus polarisation basis), H₂O (double-zeta, three geometries). NH₃ (double-zeta, frozen core and virtual orbital) and HF (double-zeta plus polarisation, frozen core and virtual orbital). The calculations are compared with limited CI (SD, SDT, SDTQ CI) and it is seen that 99% of the correlation energy (within these basis sets) is obtained by SDTQ CI at the geometries examined. The wavefunctions are analysed in terms of the size of the CI coefficients.

Original language	English
Pages (from-to)	386-391
Number of pages	6
Journal	Chemical Physics Letters
Volume	95
Issue number	4-5
DOIs	https://doi.org/10.1016/0009-2614(83)80579-X
State	Published - Mar 11 1983

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title = "Full CI calculations on BH, H2O, NH3, and HF",

abstract = "Full CI calculations are reported on BH (double-zeta plus polarisation basis), H2O (double-zeta, three geometries). NH3 (double-zeta, frozen core and virtual orbital) and HF (double-zeta plus polarisation, frozen core and virtual orbital). The calculations are compared with limited CI (SD, SDT, SDTQ CI) and it is seen that 99\% of the correlation energy (within these basis sets) is obtained by SDTQ CI at the geometries examined. The wavefunctions are analysed in terms of the size of the CI coefficients.",

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T1 - Full CI calculations on BH, H2O, NH3, and HF

AU - Harrison, R. J.

AU - Handy, N. C.

PY - 1983/3/11

Y1 - 1983/3/11

N2 - Full CI calculations are reported on BH (double-zeta plus polarisation basis), H2O (double-zeta, three geometries). NH3 (double-zeta, frozen core and virtual orbital) and HF (double-zeta plus polarisation, frozen core and virtual orbital). The calculations are compared with limited CI (SD, SDT, SDTQ CI) and it is seen that 99% of the correlation energy (within these basis sets) is obtained by SDTQ CI at the geometries examined. The wavefunctions are analysed in terms of the size of the CI coefficients.

AB - Full CI calculations are reported on BH (double-zeta plus polarisation basis), H2O (double-zeta, three geometries). NH3 (double-zeta, frozen core and virtual orbital) and HF (double-zeta plus polarisation, frozen core and virtual orbital). The calculations are compared with limited CI (SD, SDT, SDTQ CI) and it is seen that 99% of the correlation energy (within these basis sets) is obtained by SDTQ CI at the geometries examined. The wavefunctions are analysed in terms of the size of the CI coefficients.

UR - https://www.scopus.com/pages/publications/0001693925

U2 - 10.1016/0009-2614(83)80579-X

DO - 10.1016/0009-2614(83)80579-X

M3 - Article

SN - 0009-2614

VL - 95

SP - 386

EP - 391

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-5

ER -

Full CI calculations on BH, H₂O, NH₃, and HF

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