I wish to know methods to calculate a particular entity which has to be calculated (computed) a high number of times in order to make my computation of the system quick and in realistic time. What is the best place to ask such questions since chem tour says no to computation questions?


1 Answer 1


From my understanding of the current guidelines here:

If the question you are asking is directly related to the chemical/physical theory behind a calculation, it is perfectly fine to ask here. Examples:

  1. Canonical MOs vs. Localized MOs: Do both represent reality in the same way?
  2. What's the difference between PBE and B3LYP methods?

If your question is about a particular algorithm that is used in computational chemistry, but not directly related to chemical/physical theory (i.e. it's more of a chemistry-themed math/programming question than a Chemistry question), you may find someone who can answer the question here, but might be better off on Matter Modeling, Computational Science, or Math SE (probably in that order if it is commonly used in computational chemistry). Examples:

  1. Symmetrize nearly symmetric molecule
  2. Boys function for Gaussian integrals in ab-initio calculations

If your question is specifically about how some software works or about troubleshooting some input, you are best off going directly to customer support or a forum for that service. However, Matter Modeling has also shown a tendency to accept these types of questions, at least so far.

For your particular example, I think it fits into the first case, provided you can formulate your question so it isn't too broad and gives some info on where you have looked (journals, texts, conversations with professors) for an answer.

  • $\begingroup$ I wish to know about all possible methods to calculate the activation energy, for my particular case with some info about its computation cost $\endgroup$
    – fireball.1
    Commented Sep 1, 2017 at 21:41
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    $\begingroup$ @fireball.1 Calculating activation energies is relatively well-defined and with good explanations in books; you might be interested in the ones by Chris Cramer and Frank Jensen, listed here. As a general rule, "all possible methods" is too broad for such a general topic. Do you use a density functional, some correlated method, what basis set, how to handle thermodynamic corrections, etc. $\endgroup$ Commented Sep 1, 2017 at 23:47
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    $\begingroup$ I was under the impression that we allow any kind of computational question now, as long as there is a strong relation to chemistry. That doesn't mean that they might be sure better somewhere else. From personal experience though, computational science does not care for these questions and might be the worst place to ask. $\endgroup$ Commented Sep 2, 2017 at 10:46
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    $\begingroup$ @Martin-マーチン I guess I intermixed what is allowed and what is preferred/suited for the site. But I think we have the same idea; as long as the question is really rooted in chemistry and not just a programming bug or a minor math issue, it can be asked here. $\endgroup$
    – Tyberius Mod
    Commented Sep 6, 2017 at 16:20
  • $\begingroup$ @Martin-マーチン, I'm not sure this ever really reached a conclusion last time, and should maybe be revisited. I think we ended up with 'if questions about a condenser are allowed then so should questions about how to use gaussian'. $\endgroup$
    – NotEvans.
    Commented Sep 7, 2017 at 10:44
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    $\begingroup$ @NotEvans. Yes, and that is partially my fault for not following through with my line of inquiry and writing up some guidelines that we can discuss. In the same sense the actual help page never had been updated. I promise I'll draft something as soon as I'm back, so that we can have a more guided discussion. $\endgroup$ Commented Sep 7, 2017 at 10:47
  • $\begingroup$ "if questions about a condenser are allowed" - I didn't think they were? $\endgroup$ Commented Sep 9, 2017 at 1:27

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