What is Avogadro software used for?

Avogadro is a molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It is extensible via a plugin architecture.

Is Avogadro software free?

Conclusions. Avogadro offers a semantic chemical builder and platform for visualization and analysis. Avogadro is freely available under an open-source license from http://avogadro.openmolecules.net.

How do you calculate electron density in Gaussian?

All Answers (6) The electron density is always calculated in Gaussian but you can make sure by adding the keyword Density=current. If you want to visualize it, then after the calculation is done you can produce a cube file. That can be done from the formated checkpoint file.

What is ChemDraw program?

ChemDraw Professional is a drawing tool that allows users to draw chemical structures and reactions as well as biological objects and pathways. Users can also use it to predict properties and spectra, convert chemical structures to IUPAC names, view 3D structures, etc.

What is MMFF94?

The MMFF94 force field (and the related MMFF94s) were developed by Merck and are sometimes called the Merck Molecular Force Field, although MMFF94 is no longer considered an acronym. The method provides good accuracy across a range of organic and drug-like molecules.

How do you cite Avogadro software?

The preferred way to cite Avogadro is: Avogadro: an open-source molecular builder and visualization tool. Version 1. XX.

Is Gaussian software free?

this program is for paid and can not get it free.

How do I create a Gaussian cube file?

Select “Gaussian Cube” by clicking on the first button under “Select Types:” string and supply the filename of the electrostatic potential cube: jobname_esp. cube Select the type of output you want to generate, currently only “OpenGL” and “VRML2. 0” are supported. Specify the contour value for the isodensity surface.

How is spin density calculated in Gaussian?

In gaussian, the spin density data is saved in the . fchk file, provided that the calculation is done using an unrestricted open-shell setting. You can then visualize the spin density (rho_s) using GaussView. Go to Results->Surfaces/Contours and then choose Type (spin density) from the Cubes options.

What is the current version of ChemDraw?

ChemDraw