Calculating NMR proton-proton coupling constants?

Asked by [ Admin ] over 1 year ago

Steven Bachrach blogged about recent papers about calculating NMR proton-proton coupling constants, mentioning a recipe that can also be used with Gaussian09. How can these calculations be repeated with Open Source components? I’m looking for a detailed description, or preferably even a script.

2 answers

**Egon Willighagen [ Admin ] from Sverige** Jan 18, 2012 (Edited Jan 18, 2012)

While it is not a QM approach, you may be interested in the Open Source Janocchio (see doi:10.1002/mrc.2016).

NN comments

andersbiceps from København, Danmark Dec 15, 2011 (Edited Dec 15, 2011)

You can do the same thing in Dalton2011. My guess is it’s going to be somewhat slower due to strict convergence criteria in Dalton (compared to Gaussian). Shouldn’t be too difficult to set up.
Also depends on what you mean by Open Source … Dalton is free and you can get a hold of the source, but it’s not a GPL-like license.

NN comments

The list of Open Source Licenses is quite clear: http://www.opensource.org/licenses/alphabetical.

So…it sounds like Dalton is not open source…

Dec 16, 2011

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Calculating NMR proton-proton coupling constants?

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**Egon Willighagen [ Admin ] from Sverige** Jan 18, 2012 (Edited Jan 18, 2012)

andersbiceps from København, Danmark Dec 15, 2011 (Edited Dec 15, 2011)

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Calculating NMR proton-proton coupling constants?

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Egon Willighagen [ Admin ] from Sverige Jan 18, 2012 (Edited Jan 18, 2012)

andersbiceps from København, Danmark Dec 15, 2011 (Edited Dec 15, 2011)

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**Egon Willighagen [ Admin ] from Sverige** Jan 18, 2012 (Edited Jan 18, 2012)