Computational Chemistry, official location?

Question

Proposal: Chemistry

As many of you may know, or perhaps have already previously discussed, computational chemistry already resides in the 'Computational Sciences' community. I've just recently discovered this area and I am thrilled. However it seems to be very new with little activity at the moment (still in beta phase). My question is, will Chemistry redirect comp.chem questions to Comp.Sci or will we incorporate our own comp.chem here?

This is something that has been bugging me lately. While a Comp.Sci community is great, it covers such a vast array of fields that dilutes any one field in particular. Comp.chem, in my opinion, should be nested WITH Chemistry as this would be a very logical place for anybody new to begin looking for comp.chem material.

If incorporation will not work (mods may not agree to migrate or surrender), will we explicitly link to the comp.sci community in a highly visible way for people to move on to? It is a tricky situation.

Answer 1

I agree that Comp.Chem should be nested in Chem.

I am committing.

Answer 2

I would say a large portion of computational chemistry should be discussed here. When the question seems to deal mostly tangentially with chemistry, then it can be migrated to https://scicomp.stackexchange.com/ or http://stackoverflow.com, etc.

What should the criteria for migrating occur? We will certainly need to hash this out in the meta for chemistry, and then we'll include it in the FAQ.

Keep in mind, many physicists consider such a topic to be in the domain of physics, e.g. https://scicomp.meta.stackexchange.com/a/22/79 showed me that many people who use ab initio methods consider themselves physicists. We may consider some of the 'comp chem' questions here would do better on the theoretical physics site, and they should be migrated accordingly.

I also think there is a huge overlap with what physicists and chemists do when it comes to studying 'comp chem' problems, and it will be tricky to get both communities to contribute to the same site/questions without getting territorial over what the sites/topics are called.

Answer 3

I also agree that Computational Chemistry should be in the Chemistry site. I think it gives a more specific location, since the computational aspect is a tool to understand the chemistry, instead of an equal subject of study (which is covered in depth in other sites, such as Mathematica, etc.).

Answer 4

To follow this up now that SciComp has firmly established itself, it seems like any question that has a strong chemical basis could be in Chemistry, while development issues or issues with algorithms or libraries that are used in computational chemistry code should go there.

The computational science SE seems to have wandered in more of the algorithms, HPC and linear algebra libraries, and development direction, so there shouldn't really be a lot of crossover. (Also, there are a few early questions on there that should probably be shuffled over to Chemistry.)