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

preprint
submitted on 07.12.2018 and posted on 10.12.2018 by Graham Fletcher, Colleen Bertoni, Murat Keçeli, Michael D'Mello
This work describes the software package, Valence, for the calculation of molecular
energies using the variational subspace valence bond (VSVB) method. VSVB is a highly scalable ab initio electronic structure method based on non-orthogonal orbitals. Important features of practical value include: Valence bond wave functions of Hartree–Fock quality can be constructed with a single determinant; excited states can be modeled with a single configuration or determinant; wave functions can be constructed automatically by combining orbitals from previous calculations. The opensource 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.

History

Email Address of Submitting Author

gfletcher@anl.gov

Institution

Argonne National Laboratory

Country

United States of America

ORCID For Submitting Author

0000-0001-8743-5776

Declaration of Conflict of Interest

No conflict of interest.

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