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ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data.

Gunter Hermann1, Vincent Pohl1, Jean Christophe Tremblay1

  • 1Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, Berlin, 14195, Germany.

Journal of Computational Chemistry
|April 5, 2016
PubMed
Summary
This summary is machine-generated.

ORBKIT is a versatile Python toolbox for postprocessing electronic structure calculations. It computes diverse electronic properties and integrates with quantum chemistry programs, aiding molecular system analysis.

Keywords:
electron densityelectronic structuregrid representation of one-electron quantitiesmolecular orbital orderingmolecular visualizationquantum chemical calculation

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Electronic structure calculations are fundamental in chemistry and physics.
  • Postprocessing these calculations is crucial for extracting meaningful physical insights.
  • Existing tools may lack modularity or broad compatibility.

Purpose of the Study:

  • To introduce ORBKIT, a new open-source toolbox for postprocessing electronic structure calculations.
  • To highlight ORBKIT's modular architecture and extensibility.
  • To demonstrate its utility in computing various electronic properties and integrating with visualization tools.

Main Methods:

  • Development of a modular and portable Python-based toolbox named ORBKIT.
  • Extraction of data from standard outputs of numerous quantum chemistry programs.
  • Implementation of routines for computing grid-based and grid-independent properties.
  • Inclusion of functionalities for molecular orbital ordering and wavefunction interpolation.

Main Results:

  • ORBKIT enables computation of diverse electronic properties, including electron density and molecular orbitals.
  • The toolbox supports various output formats compatible with common visualization software.
  • It facilitates ordering of molecular orbitals across different nuclear configurations.
  • User-defined modules can extend ORBKIT's capabilities for novel property calculations.

Conclusions:

  • ORBKIT provides a flexible and extensible platform for postprocessing electronic structure calculations.
  • Its modular design and broad compatibility enhance its applicability in molecular system analysis.
  • The open-source nature and comprehensive features make it a valuable tool for researchers.