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Questions tagged [cdft]

For questions about CDFT (current DFT) or "classical DFT" even though they are unrelated.

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4 votes
0 answers
108 views

How to get started with Classical Density Functional Theory?

I'm trying to learn molecular classical DFT to model the adsorption of gases, particularly cryogenic hydrogen, in carbonaceous microporous solids. I'm totally new to this, just starting my thesis. Do ...
felipe's user avatar
  • 49
17 votes
1 answer
326 views

What is the difference between BDFT and CDFT (magnetic-field DFT and current DFT)?

Following the previous discussion on DFT in strong fields, I would like to ask about the difference between those two alternatives (BDFT and CDFT). By CDFT I do not mean (constrained DFT, but current ...
Meilani Wibowo's user avatar
14 votes
2 answers
142 views

Appropriate functionals for prediction of NMR spectra of transition metal compounds

In line with this question, I'm looking for suitable functionals for transition metal compounds with organic ligands to predict NMR spectra. Also, I'd like some guidelines about how to choose ...
Verktaj's user avatar
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