Reduced multireference coupled cluster method IV: open-shell systems

Xiangzhu Li; Josef Paldus

doi:10.1080/00268970050080546

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Reduced multireference coupled cluster method IV: open-shell systems

Xiangzhu Li Josef Paldus

Year: 2000 Journal: Molecular Physics Vol: 98 (16)Pages: 1185-1199 Publisher: Taylor & Francis

DOI: 10.1080/00268970050080546

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Abstract

The reduced multireference coupled cluster method with singles and doubles (RMR CCSD) is extended to handle high spin open-shell systems within the framework of the unitary group based coupled cluster theory (UGA CCSD). The method is applied to several states of multiply bonded diatomics, namely to the X 2

Keywords:

Coupled cluster Open shell Multireference configuration interaction Cluster (spacecraft) Diatomic molecule Atomic physics Chemistry Unitary state Unitary group Computational chemistry Physics Quantum mechanics Basis set Density functional theory Molecule Computer science

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Advanced Chemical Physics Studies

Physical Sciences → Physics and Astronomy → Atomic and Molecular Physics, and Optics

Molecular spectroscopy and chirality

Physical Sciences → Chemistry → Spectroscopy

Advanced NMR Techniques and Applications

Physical Sciences → Chemistry → Spectroscopy

Reduced multireference coupled cluster method IV: open-shell systems

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