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.
Calculating NMR proton-proton coupling constants?
andersbiceps from København, Danmark
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.