Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

Carter, Emily A; Wang, Yan Alexander; Klüner, Thorsten; Govind, Niranjan

doi:10.1063/1.1420748

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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

Author(s): Thorsten Klüner , Niranjan Govind , Yan Alexander Wang , Emily A. Carter

Publication date Created: 2002

Publication date (Print): 2002

Journal: The Journal of Chemical Physics

Publisher: AIP Publishing

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Generalized Gradient Approximation Made Simple

John P Perdew, Kieron Burke, Matthias Ernzerhof (1997)

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Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard Wadt (1985)

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A multicenter numerical integration scheme for polyatomic molecules

A. Becke (1988)

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Journal

Journal ID (publisher-id): JCPSA6

Title: The Journal of Chemical Physics

Abbreviated Title: J. Chem. Phys.

Publisher: AIP Publishing

ISSN (Print): 00219606

Publication date Created: 2002

Publication date (Print): 2002

Volume: 116

Issue: 1

Page: 42

Article

DOI: 10.1063/1.1420748

SO-VID: 052aa078-9454-4697-84ab-86bdf5821e81

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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

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Most cited references 69

Generalized Gradient Approximation Made Simple

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

A multicenter numerical integration scheme for polyatomic molecules

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