Gabedit—A graphical user interface for computational chemistry softwares

Abstract

Gabedit is a freeware graphical user interface, offering preprocessing and postprocessing adapted (to date) to nine computational chemistry software packages. It includes tools for editing, displaying, analyzing, converting, and animating molecular systems. A conformational search tool is implemented using a molecular mechanics or a semiempirical potential. Input files can be generated for the computational chemistry software supported by Gabedit. Some molecular properties of interest are processed directly from the output of the computational chemistry programs; others are calculated by Gabedit before display. Molecular orbitals, electron density, electrostatic potential, nuclear magnetic resonance shielding density, and any other volumetric data properties can be displayed. It can display electronic circular dichroism, UV-visible, infrared, and Raman-computed spectra after a convolution. Gabedit can generate a Povray file for geometry, surfaces, contours, and color-coded planes. Output can be exported to a selection of popular image and vector graphics file formats; the program can also generate a series of pictures for animation. Quantum mechanical electrostatic potentials can be calculated using the partial charges on atoms, or by solving the Poisson equation using the multigrid method. The atoms in molecule charges can also be calculated. Gabedit is platform independent. The code is distributed under free open source X11 style license and is available at

Luminescence and Single‐Molecule‐Magnet Behaviour in Lanthanide Coordination Complexes Involving Benzothiazole‐Based Tetrathiafulvalene Ligands

“…[70,71] The molecular orbitals were sketched with the Gabedit graphical interface. [72] Supporting Information (see footnote on the first page of this article): ORTEP views of 1-6, tables of selected bond lengths and analyses of the coordination polyhedra around the Ln atoms in 1-6, cyclic voltammetry, additional photophysical and magnetic measurements.…”

Expedited analysis of DFT outputs: Introducing moanalyzer

“…However, regardless of the program that one uses, we believe that the visualization implemented in MOAnalyzer, although primarily tailored to spectroscopy and ORCA users, should have general utility for developers and users of various computational packages, including not only DFT-based codes, but also ab initio and semiempirical methods. [9] System Requirements and Supported Computational Packages…”

Polypyrrole/TiO2 composites for the application of photocatalysis

“…All DFT calculations [28,29] were carried out on GAUSSIAN 09 [30] and the results were visualized through Gabedit [31], GaussSum [32], and GaussView [33]. DFT and time-dependent DFT (TD-DFT) calculations were performed at B3LYP with LanL2DZ basis set for the determination of electronic structure properties of nPy-Ti 16 O 32 , as an efficient photocatalyst.…”