Coupled cluster calculations for the BC molecule using numerical correlation orbitals

Nevin Oliphant; Ludwik Adamowicz

doi:10.1016/0009-2614(90)85116-T

Coupled cluster calculations for the BC molecule using numerical correlation orbitals

Nevin Oliphant
, Ludwik Adamowicz

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

21 Scopus citations

Abstract

Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, r_e in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.

Original language	English (US)
Pages (from-to)	126-130
Number of pages	5
Journal	Chemical Physics Letters
Volume	168
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(90)85116-T
State	Published - Apr 27 1990

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(90)85116-T

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@article{50a9a50b714b4a39bf914c756a5e9451,

title = "Coupled cluster calculations for the BC molecule using numerical correlation orbitals",

abstract = "Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, re in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.",

author = "Nevin Oliphant and Ludwik Adamowicz",

year = "1990",

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doi = "10.1016/0009-2614(90)85116-T",

language = "English (US)",

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journal = "Chemical Physics Letters",

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T1 - Coupled cluster calculations for the BC molecule using numerical correlation orbitals

AU - Oliphant, Nevin

AU - Adamowicz, Ludwik

PY - 1990/4/27

Y1 - 1990/4/27

N2 - Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, re in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.

AB - Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, re in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.

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UR - https://www.scopus.com/pages/publications/0012273693#tab=citedBy

U2 - 10.1016/0009-2614(90)85116-T

DO - 10.1016/0009-2614(90)85116-T

M3 - Article

AN - SCOPUS:0012273693

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VL - 168

SP - 126

EP - 130

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Coupled cluster calculations for the BC molecule using numerical correlation orbitals

Abstract

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