Keeping Up With The Literature: RSS
Following the literature of your research field is an important part of the job of a modern scientist. RSS is an useful tool to help you in this task.
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CompChemTools
Tracking your local tasks using the PID
Useful functions to handle the Computational Chemistry workflow.
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Triangles in Numpy Arrays
A simple tutorial of Numpy operations to obtain the triangles of matrices.
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Mathematica notebook to easily plot Electronic Spectra from Computational Chemistry calculations
A recurrent activity in computational chemistry workflow is the plotting of electronic spectra obtained from quantum chemistry packages. You can try PlotSpectrum.nb to improve these tasks.
My new repository of study notes
Share knowledge is always better than keep it just for yourself. Thinking this way, I decided to share some of my most relevant notes in my GitHub repository.
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Obtaining Geometries from a Gaussian09 optimization
When you are planning to start a computational investigation of an interesting molecular system, one of the very first information needed is its minimum energy geometries. This kind of procedure can be found in Gaussian09 package. The script get_g09_geom.py can turn it easier!
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