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

Abstract

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. Here, 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 present the interface to an external software package, enabling the computation of optimized molecular geometries and vibrational frequencies.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1];  [2]
  1. Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Intel® Corporation, Schaumburg, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1510723
Alternate Identifier(s):
OSTI ID: 1503722
Grant/Contract Number:  
AC02-06CH11357; DE‐AC02‐06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Volume: 40; Journal Issue: 17; Journal ID: ISSN 0192-8651
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; electronic structure; localized orbitals; strong scaling; valence bond

Citation Formats

Fletcher, Graham D., Bertoni, Colleen, Keçeli, Murat, and D'Mello, Michael. Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method. United States: N. p., 2019. Web. doi:10.1002/jcc.25818.
Fletcher, Graham D., Bertoni, Colleen, Keçeli, Murat, & D'Mello, Michael. Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method. United States. doi:10.1002/jcc.25818.
Fletcher, Graham D., Bertoni, Colleen, Keçeli, Murat, and D'Mello, Michael. Thu . "Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method". United States. doi:10.1002/jcc.25818. https://www.osti.gov/servlets/purl/1510723.
@article{osti_1510723,
title = {Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method},
author = {Fletcher, Graham D. and Bertoni, Colleen and Keçeli, Murat and D'Mello, Michael},
abstractNote = {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. Here, 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 present the interface to an external software package, enabling the computation of optimized molecular geometries and vibrational frequencies.},
doi = {10.1002/jcc.25818},
journal = {Journal of Computational Chemistry},
number = 17,
volume = 40,
place = {United States},
year = {2019},
month = {3}
}

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