Questions tagged [free-software]
For questions asking for recommendations of matter modelling softwares available at no cost.
4 questions
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Are there any free or free quantum chemistry codes which can apply an external field gradient?
I wanted to apply a field gradient on my molecule and study some associated property. I'm able use MM point charges w.r.t a QM/MM scheme of doing things to produce a field gradient. But I was ...
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3
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Rendering Vector Graphics Images
I am trying to render few representative structures for molecules. The requirement for the images is as follows: (1) It must be vector graphics, and (2) Atom colorings must intuitively make sense (...
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Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?
Regarding the branch of matter modeling that deals with electronic structure methods, I think we can divide it in two camps: Those who work mostly with planewave-based software, geared towards ...
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12
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Is there some free software to do Frank-Condon analysis?
I know Gaussian 16 can do it, but are there some free programs that can?
For simple excited state calculations using TD-DFT, we can use NWChem and Octopus. Can these do Franck-Condon factors?
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