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.
Describing Inner-shell Ionization using Multiconfigurational Wave Functions
The Multiconfigurational Self-Consistent Field (MCSCF) method is a powerful approach to describe atomic and molecular systems. In previous papers, we show that surprisingly good quantitative results are presented to core excited states when using the IS-MCSCF procedure.
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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.
My new repository of study notes Read More »
The problem of hole localization in inner-shell states of N2 and CO2
The problem of core-hole localization has been broadly debated. We present an alternative approach, analyzing the effects of using the localized and delocalized core orbitals basis using multiconfigurational wavefunctions.
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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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