I want to plot how electron density is changing when two monomers are coming close to each other and forming a intermolecular interactions. What are the software or computer program which can give me this plot.
Mr. Shukla,
From XRD experiments via PLATON (http://www.cryst.chem.uu.nl/spek/platon/) (free of charge software)
From quantum chemical computation via Chem3D (http://www.cambridgesoft.com/support/ProductHomePage.aspx?KBCatID=112) (not free of charge)
It looks like typical quantum-chemistry problem of “geometry optimization”, so any quantum-chemistry program will be suitable here. I have used “Orca” and “Gamess(US)” for similar calculations. Both are free for academic usage. I don’t remember very well, but I think there should be a special flag in configuration file, which turns on output of electron density on each space iteration. It is usually switched off by default.
I've been using multiwfn (https://multiwfn.codeplex.com/) for this very purpose. Although I understand the software, which is free, is compatible with a variety of electronic structure calculation toolkits, I've been using it to analyse Gaussian checkpoint files. The software is capable of a number of plots to illustrate electron density. It also incorporates QTAIM (Quantum Theory of Atoms in Molecule) so it can pinpoint bond critical points and bond critical paths according to electron density and electron laplacian values.
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