I will setup a single point energy calculation using Gaussian for a system containing atoms of B-N-Ni, B-N-Pb and B-N-Cd.

The system are slabs of boron-nitride [1,2] interacting with those metals.

I am interested in the electronic wavefunction analysis of the three systems. Specifically, topology analysis for any real space function, such as electron density. The determination of critical points (CPs), topology paths and interbasin surfaces together with population analysis using different schemes (Hirshfeld, ADCH, RESP, etc.) all using the software Multiwfn.

I need two suggestions:

  1. A functional;

  2. A good basis set I can use for the three systems.

Here good means that the obtained wavefunction are reliable to be used in such type and analysis given valid results.

(As I will compare the results, I will need the same type of basis sets for all three.)

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    $\begingroup$ This question is somewhat ill-posed. What properties are you interested in? What kind of systems are you looking at? There are not enough details here to make a reliable recommendation, in my opinion. Could you clarify what you mean by "electronic wavefunction analysis?" $\endgroup$ – Andrew Rosen May 8 '20 at 23:25
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    $\begingroup$ To something to @AndrewRosen comment, what do you mean good? Good is a really bad description of science. You need something quantitative and then specify a clear bound based on that to say I need a basis set that satisfies this clear quantitative restriction, otherwise good is really vague here. $\endgroup$ – Alone Programmer May 9 '20 at 2:04
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    $\begingroup$ I think this question can lead to great answers, but as others have said, it needs more focus. @I. Camps can you specify what do you mean by "electronic wavefunction analysis"? AIM, atomic charges, NBO, etc.? $\endgroup$ – Felipe S. S. Schneider May 11 '20 at 4:00
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    $\begingroup$ Thanks for your comments. I edited the question. $\endgroup$ – Camps May 11 '20 at 12:26
  • $\begingroup$ Wouldn't periodic boundary conditions be appropriate here and, if so, is Gaussian really the best tool? $\endgroup$ – Phil Hasnip Nov 13 '20 at 16:35

The Karlsruhe def2 basis sets cover most of the periodic table and are based on effective core potentials for relativistic effects; these are a good starting point for whatever you are interested in, and are also available built-in in Gaussian.

As to the functional, since you want to study slabs you probably want to use a pure functional since otherwise the calculations become horribly slow. PBE or TPSS would probably be safe bets.


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