Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method

Fletcher, Graham D.; Bertoni, Colleen; Keçeli, Murat; D'Mello, Michael

doi:10.1002/jcc.25818

Title: Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method

Journal Article · Thu Mar 28 00:00:00 EDT 2019 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.25818· OSTI ID:1510723

^[1]; Bertoni, Colleen ^[1];

^[1]; D'Mello, Michael ^[2]

Argonne National Lab. (ANL), Lemont, IL (United States)
Intel® Corporation, Schaumburg, IL (United States)

This work describes the software package, Valence , for the calculation of molecular energies using the variational subspace valence bond (VSVB) method. VSVB is an ab initio electronic structure method based on nonorthogonal orbitals. Important features of practical value include high parallel scalability, wave functions that can be constructed automatically by combining orbitals from previous calculations, and ground and excited states that can be modeled with a single configuration or determinant. The open‐source software package includes tools to generate wave functions, a database of generic orbitals, example input files, and a library build intended for integration with other packages. We also describe the interface to an external software package, enabling the computation of optimized molecular geometries and vibrational frequencies. © 2019 Wiley Periodicals, Inc.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; DE‐AC02‐06CH11357

OSTI ID:: 1510723

Alternate ID(s):: OSTI ID: 1503722

Journal Information:: Journal of Computational Chemistry, Vol. 40, Issue 17; ISSN 0192-8651

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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