Topology of molecular electron density and electrostatic potential with DAMQT

DOI10.1016/J.CPC.2017.01.012zbMath1376.92075OpenAlexW2581708021MaRDI QIDQ1685832

Sachin D. Yeole, Guillermo Ramírez, Jaime Fernández Rico, David Zorrilla, Ignacio Ema, Anmol Kumar, Shridhar R. Gadre, Rafael Beltran Lopez

Publication date: 20 December 2017

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2017.01.012

zbMATH Keywords

electric fieldelectrostatic potentialelectron densitycritical points searchdensity deformationsHellmann-Feynman forcesmolecular electron density topologymolecular electrostatic potential topology

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (1)

DAMQT

Uses Software

• TURBOMOLE
• ADF
• AIMAll
• XD2015
• SMILES

Cites Work

• Unnamed Item
• Unnamed Item
• Forces in Molecules

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