Coupled cluster calculations for the BC molecule using numerical correlation orbitals

Nevin Oliphant, Ludwik Adamowicz

Research output: Contribution to journalArticle

19 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)126-130
Number of pages5
JournalChemical Physics Letters
Volume168
Issue number2
DOIs
StatePublished - Apr 27 1990

Fingerprint

Electronic states
orbitals
Molecules
electronics
excitation
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Coupled cluster calculations for the BC molecule using numerical correlation orbitals. / Oliphant, Nevin; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 168, No. 2, 27.04.1990, p. 126-130.

Research output: Contribution to journalArticle

@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",
month = "4",
day = "27",
doi = "10.1016/0009-2614(90)85116-T",
language = "English (US)",
volume = "168",
pages = "126--130",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "2",

}

TY - JOUR

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.

UR - http://www.scopus.com/inward/record.url?scp=0012273693&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0012273693&partnerID=8YFLogxK

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

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

M3 - Article

AN - SCOPUS:0012273693

VL - 168

SP - 126

EP - 130

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 2

ER -