POTLIB 2001: A potential energy surface library for chemical systems

DOI10.1016/S0010-4655(01)00437-4zbMath1012.81520WikidataQ57402257 ScholiaQ57402257MaRDI QIDQ1613706

Jose C. Corchado, Gillian C. Lynch, Donald G. Truhlar, Bruce C. Garrett, Yuri L. Volobuev, Thomas C. Allison, Albert F. Wagner, Ronald J. Duchovic

Publication date: 2 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

Born-Oppenheimer potential energyglobal chemical potential energy surface

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Related Items (1)

mad-GP: automatic differentiation of Gaussian processes for molecules and materials

Uses Software

• POLYRATE
• POTLIB
• VARIFLEX
• VENUS96
• Unnamed Item
• Unnamed Item

Cites Work

• ABCRATE: A program for the calculation of atom-diatom reaction rates

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