Questions tagged [nuclear-magnetic-resonance]

Questions concerning NMR in relation to materials modeling.

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5 votes
0 answers
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Cheap NMR shift calculations in periodic systems

I am looking for an electronic structure method code (e.g. tight binding DFTB) that supports cheap calculations of NMR shieldings and has support for periodical systems. I would be grateful for any ...
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6 votes
1 answer
204 views

How to solve time-dependent Schrodinger equation and plot trajectory on Bloch sphere?

Let's say I have a $2 \times 2$ Hamiltonian that I am solving using the time-dependent Schrodinger equation: $$ i \frac{d}{dt} |{\Phi}\rangle=H|{\Phi}\rangle.\tag{1} $$ Consider a generic Hamiltonian $...
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  • 2,091
12 votes
1 answer
237 views

Calculate spin-spin coupling based on previous GIAO calculation with Gaussian

I used GAUSSIAN/GAUSSVIEW to calculate the GIAO Magnetic shielding tensor (ppm), but I forgot to calculate the Nuclear spin-spin coupling J (Hz). How can I use the .chk file or .log file to calculate ...
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  • 121
14 votes
2 answers
121 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 ...
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