Topology of molecular electron density and electrostatic potential with DAMQT

DOI10.1016/J.CPC.2017.01.012MaRDI QIDQ1685832zbMATH OpenOpenAlexFDO

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

critical points searchdensity deformationselectric fieldelectron densityelectrostatic potentialHellmann-Feynman forcesmolecular electron density topologymolecular electrostatic potential topology

Mathematics Subject Classification ID

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

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• critic: a new program for the topological analysis of solid-state electron densities
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Cites work

• Forces in Molecules
• scientific article; zbMATH DE number 3824228 (Why is no real title available?)
• scientific article; zbMATH DE number 3081880 (Why is no real title available?)

Cited in

(13)

• CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
• Frequently asked questions on ``Some fundamental problems with zero flux partitioning of electron densities
• A note on the initial condition of the differential equation which defines proper quantum topological subspaces
• Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
• DAMQT
• Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
• On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)
• Computational tools for the electron localization function topological analysis
• Electron number distribution functions from molecular wavefunctions. Version 2
• Topological population analysis from higher order densities. I: Hartree-Fock level
• Application of multiresolution analyses to electron density maps of small molecules: Critical point representations for molecular superposition
• critic: a new program for the topological analysis of solid-state electron densities
• The dual descriptor potential

Describes a project that uses

Uses Software

• TURBOMOLE
• ADF
• XD2015
• SMILES
• AIMAll

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