Questions tagged [bdft]

Questions related to Magnetic-Field Density-Functional Theory (BDFT).

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17 votes
1 answer

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

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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