Questions tagged [nuclear-magnetic-resonance]

Questions concerning NMR in relation to materials modeling.

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3 votes
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External magnetic field in magnetic shielding calculations

There is this method called nucleus-independent chemical shift (NICS) to calculate the magnetic shielding values at different spatial coordinates of a molecular system. It can be used to estimate the ...
C_Swann22's user avatar
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7 votes
1 answer

Calculating Te chemical shifts with Gaussian

I am trying to calculate chemical shifts for Tellurium in an organotellurium compound with Gaussian16 but the calculated values do not match experimental values at all. I know that NMR calculation ...
C_Swann22's user avatar
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5 votes
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How to use GIMIC for "line integral convolution on a surface" in ParaView?

I am using GIMIC for evaluating DFT-calculations of aromatic compounds and visualizing magnetically induced aromatic ring currents. There is a nice way of visualizing them via a so called stream line ...
C_Swann22's user avatar
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7 votes
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Cheap NMR shift calculations in periodic systems [closed]

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 ...
bananenpampe's user avatar
7 votes
1 answer

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 $...
TribalChief's user avatar
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12 votes
1 answer

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 ...
lay lay's user avatar
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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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