Molecular associations from ab initio pair potentials

DOI10.1016/0010-4655(91)90022-DMaRDI QIDQ1366114zbMATH OpenOpenAlexFDO

Authors M. García

Publication date 11 November 1997

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

Full work available at URL https://doi.org/10.1016/0010-4655(91)90022-d

zbMATH Keywords

energy minimizationsolvationab initio pair potentialsFletcher-Powell algorithmsMatsuoka-Clementi-Yoshimine potentialmolecular associationssteepest-descent algorithmsupermolecules

Mathematics Subject Classification ID

Numerical mathematical programming methods (65K05) Applications of mathematical programming (90C90) PDEs in connection with quantum mechanics (35Q40) Molecular physics (81V55) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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Uses Software

• GEGIO

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