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Casper Steinmann
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numbers rule the universe
numbers rule the universe

159 followers
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Ever wanted to visualize the density of your molecule when running calculations in GAMESS? Here's how.

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Generate CUBE files in GAMESS
GAMESS can generate CUBE files of various computable properties so you can visualize the results in programs like Avogadro or GaussView. Here, I'll show how to compute the density of a methanol molecule since I struggled to generate the grid in the right wa...

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Here's a quick introduction to playlist democracy. Ourdio, putting our in audio. :D www.ourdio.com

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The basis set project continues
In the last blog
post, we were discussing both the saturation and the contraction. In
the end, I've settled on a (26s16p12d2f) basis set for the
aug-cc-pVTZ-Juc basis set (uc is for uncontracted) and now I turn to
the contraction of the basis set. So why do...

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Revival of an old basis set project
During the stillness in the summer months I've revived an old project regarding the construction of a new basis set optimized for calculating spin-spin coupling constants. It is the aug-cc-pVTZ-J basis set family I hope to contribute to and I am deriving ba...

TIL that it's called: "RAWL plugs" and not "RAW plugs" - the things you put into your wall. The silent "L" is strong in this one.

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New paper out: "Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy".

PDE is an extension of a classical polarizable embedding model that includes quantum-mechanical electrostatics and nonelectrostatic repulsion, but instead of using costly iterative procedures to get quantum-mechanical polarization effects, we use a classical induced dipole model.

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