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

ab initio pair potentialsenergy minimizationFletcher-Powell algorithmsMatsuoka-Clementi-Yoshimine potentialmolecular associationssolvationsteepest-descent algorithmsupermolecules

Mathematics Subject Classification ID

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

Describes a project that uses

Uses Software

• GEGIO

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