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From What topics can I ask about here?

Some kinds of questions aren't allowed here:

  • Computational questions: If your question is purely about numerical methods you are using in a simulation/etc, it is probably more appropriate at Computational Science.

Recently (or maybe not) I noticed that we are getting a few more questions about the use of software packages likes Gaussian, gamess, etc. While I would like to avoid turning chem.se into a user help forum, I sometimes do appreciate these questions and have to admit that an answer is not always readily available. Obviously not all of them are good or even worth keeping.

I also know from personal experience that these questions will not get a lot of attention on CompSci.se. They will probably be just ignored there. I don't remember when and where I had the conversation with one of their mods, but the essentially they said that they would refer askers back to support pages for the respective software.

I spare you links to examples to avoid meta-effect, but if you need them, find me in chat and we'll talk about it.

From the above quote I would interpret that questions, which are only about the use of software are off-topic on chem.se

So in principle the discussion points I would like to raise are:

  • Do we still consider questions about the use of chemical software off-topic?
  • If yes, should we migrate questions of that case immediately to CompSci.se?
  • If no, should we establish a few guidelines for such questions to prevent them from cluttering our site?

Obviously I already have an idea about this and if you read between the lines you might even guess it. However, I would like to leave everybody as unbiased as possible. Please weigh in with your opinion/proposal. If nobody has ideas similar to mine I'll provide an answer later, too.

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    $\begingroup$ I have no experience with the various packages. That being said, the spectrum of them runs from near-HW like, to needing expert advice that folks here could provide with an answer that others would find useful. So I don't think a blanket statement of 'no software questions' is appropriate. $\endgroup$ – Jon Custer Nov 10 '16 at 17:13
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    $\begingroup$ For things like "How do I compile GAMESS," a redirect to the GAMESS support forum is my preference. For things like "How do I interpret this result I got from Gaussian," I'd opt to provide an answer. I don't think comp-sci has a core user base that wants to/can adequately supplant the user forums for the commonly-used software packages - my $0.02. $\endgroup$ – Todd Minehardt Nov 11 '16 at 1:05
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    $\begingroup$ @Todd Indeed, how to compile/install those programs should be of topic here. Questions concerning how to interpret data from a program are usually on topic here since they need insight into the chemistry rather than the program itself (example). I am more focused on questions like "How do I set up a geometry optimisation in Gaussian?" in this post. Strictly speaking they are not chemistry questions and have often been viewed as off-topic here. The question is, whether this should be changed and under what guidelines. $\endgroup$ – Martin - マーチン Nov 11 '16 at 5:18
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    $\begingroup$ Not a complete answer, but I'd say there was a distinction between "how do I...in Gaussian/GAMESS/Maestro/Avogadro?" etc, which would likely be best served by the support forums of those companies (as a counter example, someone asking how to do something in ChemDraw would likely not get very far), compared to "what....of... DFT calculations compared to MM" etc, which are far more generally useful to the community and conceptual. $\endgroup$ – NotEvans. Nov 21 '16 at 5:53
  • $\begingroup$ @NotWoodward So you would argue to keep these question off topic? Note that conceptual questions about the merits of certain methods/models have always been on topic and that will not change. $\endgroup$ – Martin - マーチン Nov 21 '16 at 6:02
  • $\begingroup$ @Martin-マーチン. Yes. To be blunt. I think the boundary between chemistry and computation is quite blurry, but for sure i think once we're having discussions about individual pieces of software its almost certainly a question for the companies support forum (or even just on chat here, since there are clearly some active users). $\endgroup$ – NotEvans. Nov 22 '16 at 19:45
  • $\begingroup$ @NotWoodward I think you should add this as an answer. It is quite different from Philipp's answer and you might want to give the users a chance to vote on that, too. $\endgroup$ – Martin - マーチン Nov 22 '16 at 20:12
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I think that question about how use comp chem software should be on topic. For example, the question about how to set up the geometry in Gaussian can be compared on how to set up all the glass ware and whatever else reaction stuff in an actual lab. Those questions then would probably be on topic and receive an answer.

My PC is my lab and up to a certain point I am doing chemistry there. So, in my eyes those are chemistry problems that will not fit into any other SE better, as they are too specific and we have the expertise for many of those programs around here.

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    $\begingroup$ I think that your example is excellent! Questions on best practises in experimental setup, regardless where they are performed, should be on topic here. $\endgroup$ – Klaus-Dieter Warzecha Nov 12 '16 at 7:22
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    $\begingroup$ What about guidelines? I think especially in our field it is quite easy to have posts with a certain reproducibility. What should be things to look out for; or in other words, what would constitute a good question? $\endgroup$ – Martin - マーチン Nov 16 '16 at 13:43
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    $\begingroup$ I'm not sure why other answerers want to get rid of chem software technical / input related questions. It would be like a tax accountant agreeing to answer "conceptual" tax questions but refusing to help fill out your yearly tax return because that was an "IT problem". $\endgroup$ – Curt F. Nov 22 '16 at 22:03
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    $\begingroup$ This type of question additionally is far more likely than an average chem.se question to come from active practioners of chemistry, which is something that, at the margins, we probably want to encourage. It's another way to guard against the site becoming a homework help site and to get a higher number of actual chemists involved in the site. $\endgroup$ – Curt F. Nov 22 '16 at 22:05
  • $\begingroup$ @CurtF. But "how do I debug my input?" questions transfer poorly to other searchers. Even if Person B is having the same debugging problem as Person A, A often will not know enough to title/word a question with relevant terms, and similarly B often will not know enough how to choose useful search terms. SE seeks to be broadly useful; answers to these sorts of questions are often useful only to the OP. That said, I think chat is a great place to debug compchem software inputs &c. -- just not the main site. $\endgroup$ – hBy2Py Nov 22 '16 at 23:44
  • $\begingroup$ hBy2Py I get your point but it is hardly unique to this type of question. A very high number of questions that the site gets will transfer very poorly to other searchers. This question isn't going to help future searchers, but is uncontroversially on-topic. $\endgroup$ – Curt F. Nov 26 '16 at 15:47
  • $\begingroup$ Same with this one and this one and this one and this one. $\endgroup$ – Curt F. Nov 26 '16 at 15:47
  • $\begingroup$ So why are we suddenly concerned with transferability to other searchers with only this type of question? $\endgroup$ – Curt F. Nov 26 '16 at 15:48
  • $\begingroup$ @CurtF. I disagree about the first link you posted, as it's a general concept question (though maybe not a great one). The other questions I feel are (at present) controversial and not good questions. $\endgroup$ – pentavalentcarbon Nov 27 '16 at 3:38
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Prompted by Martin, and as a purely synthetic chemist which is potentially against the overall trend here. But my $0.01 (or £0.01 as may be more appropriate now).

I'd argue that there should be a distinction between conceptual questions and how-to questions. To give two examples on what I would consider to be opposite sides of the spectrum of on-topic-ness.

Q: I just installed Avogadro/Maestro/Gaussian (delete as appropriate) and can't work out how to import a set of .xyz coordinates

These type of questions do seem to get asked on occasion, and I think its quite right that they should be off topic. If you ignore the fact its using a piece of chemistry software, its basically just an IT support issue which should be addressed by the relevant company (or even just in chat). I have a feeling that these kind of questions are a self fulfilling prophecy- someone answers one of them which means google directs people to here when they have similar issues. I'd also make the argument that we wouldn't give people advice on how to increase bond length in ChemDraw or how best to import structures into Keynote.

Q: I'm working with Maestro and can't decide what basis set would be most appropriate for calculating the minimum energy conformer

This type of question also pops up on occasion, and I think is quite rightly on topic.

The question is conceptual and general, with answers that would be useful to a wide range of people, not just people using a particular version of software X since the question is, at the heart of it, asking about the choice of basis sets for calculations, which would be transferrable.


Ignoring all of that, and raising a much larger topic, I'd bring up the fact that Mathematics.SE and Mathematica have different sites.

As computational chemistry has gotten more advanced, it seems to me that the type of people doing it are no longer just chemists banished out of a lab, but actually a wide range of people encompassing people not only with chemistry degrees but also those with computing/mathematics/engineering degrees. Perhaps not now, but certainly in the near future I think its completely right that computational chemistry deserves to have its own stack exchange site.

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  • $\begingroup$ What makes pounds more appropriate than dollars here? *confused* $\endgroup$ – Jan Nov 22 '16 at 22:31
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    $\begingroup$ @Jan. The pounds worth a lot less these days... $\endgroup$ – NotEvans. Nov 25 '16 at 19:02
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    $\begingroup$ I think questions on how to import (or better use) coordinates in different chemistry packages should be on topic. There are often enough subtle differences in how to use them or how not. These might be conceptual or just technical. If we would allow a question on whether or not to use a Vigreux column, then I think questions about the most suitable coordinate system should be on topic, too. Just because there are other support forums out there doesn't mean that we should restrict ourselves from answering these questions. $\endgroup$ – Martin - マーチン Nov 29 '16 at 10:48
  • $\begingroup$ I know that there is a thin line of how to deal with such questions and as such I would like to have guidelines to give us a handle to not get swamped with the same questions over and over again. The second example you bring up are questions that are already on topic on the site. The choice of software is completely independent from the choice of basis set and as such we already have these kinds of questions and they are more often than not well received. $\endgroup$ – Martin - マーチン Nov 29 '16 at 10:54
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    $\begingroup$ I don't think a SE for computational chemistry will ever happen, it has quite a narrow scope and in my opinion fits in here and I always assumed it would fit in scicomp.se, too. However, as I said I see the audience for these questions rather here than there. I don't think we would be able to gather a critical mass for this endeavour and I don't think we really need it; after all you can simply ignore questions you don't like. $\endgroup$ – Martin - マーチン Nov 29 '16 at 10:57
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This answer was converted from a comment on pH13's answer per Martin's request.

Good questions ask:

How do I go about setting up this computational experiment I'm interested in?

Bad questions ask:

I tried to make this input, why is it broken?

Or:

My computation had an error; what's wrong?

Questions of the first kind are okay for the site, I think, because they prompt exposition of how the software achieves the computational goal.

Those of the second and third types are typically mere proofreading/debugging that should be carried out either in chat, or off of Chem.SE entirely

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  • $\begingroup$ I agree that questions you label good are valuable and interesting and we do get get them occasionally. Not as often as I would like, but still. These are also already on topic here since they are based on a concept that is applied to a specific situation in chemistry. I would argue that the questions you label bad have their place, too. When it boils down to simply debugging/proofreading, then this is the same situation as with the amirite questions. It doesn't necessarily mean they should per se be off topic. Even from these we can learn a lot. However, we need guidelines to handle these. $\endgroup$ – Martin - マーチン Nov 29 '16 at 11:03
  • $\begingroup$ @Martin-マーチン FYI, I went against my own recommendation just now, so perhaps I'm off-base... :-P $\endgroup$ – hBy2Py Nov 30 '16 at 16:52
  • $\begingroup$ I am a bit happy about that. May main concern is, that these question will come and we need to handle them. Set good examples. Sending the users away might not be a good idea. I just tried to find something in the horrible, horrible user forum for ORCA. They have quite ridiculous search restrictions, making is absolutely impossible to search for post with a specific DF. A further negative aspect is, that it is closed to the public. You have to register to even browse the q&a. This private club effectively double work effort. :/ And you can't use google to search either... $\endgroup$ – Martin - マーチン Dec 1 '16 at 8:34
  • $\begingroup$ @Martin-マーチン Agreed, the search on the forum is terrible. The team is usually pretty quick to respond to requests for help, though. Are you suggesting that we effectively take on the mantle of informal ORCA help desk? $\endgroup$ – hBy2Py Dec 1 '16 at 14:34
  • $\begingroup$ @Martin-マーチン Anyone installing ORCA themselves will have to register on the forum to get to the download page, so the registration wall is a non-issue there. I guess the big problem is for people using ORCA on a cluster, where they didn't have to download/install it themselves. Having to register doesn't seem like a very big barrier to me, though. $\endgroup$ – hBy2Py Dec 1 '16 at 14:35
  • $\begingroup$ No, I really don't want to become a help desk for ORCA. However, having seen the forum and its barrier to register to view, I can anticipate questions about the software. I simply don't want to turn these people away. And once they are here, they might get hooked, etc. you know the story... And for the registering part: If it wasn't necessary, I would have tried ORCA long time ago just for fun, but I did not want to register yet another account with yet another credential, etc. pp. It just didn't seem worth it, since I already have an alternative... $\endgroup$ – Martin - マーチン Dec 2 '16 at 13:21
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It's been about a month since I posed the question and before going into action I'd like to summarise a bit and add my own thoughts.


First and foremost, questions relating to computational methods and the understanding thereof have been on-topic and they will always be. That in general is true for all conceptual questions pertaining to chemistry.
Since this is the case, this post has never been about these questions, but rather about the application of software pertaining to chemistry.


In general there seems to be more or less agreement that questions regarding the use of certain (esp. computational) chemistry software should be somewhat on topic.
I think Philipp said it best:

[...] the question about how to set up the geometry in Gaussian can be compared on how to set up all the glass ware and whatever else reaction stuff in an actual lab. Those questions then would probably be on topic and receive an answer.

I agree with this.
While not all questions about the experimental set-up of equipment are good, voting is pretty much taking care of putting the good into the pot, the bad into the crop.
As such, we need to detach what constitutes a good question from what constitutes a question that is on topic on this site. Recent advances on that matter are still open to discuss: A new policy of closure: November 2016.
However, the a policy should act as a safeguard to prevent certain types of questions to become too common. It should act as an instrument of quality control and should weed out unsuitable questions from the start. It is unlikely that a new user is reading our policies before posting, rather than orienting {her..him}self on existing questions. The homework policy did a reasonably well job for a long time, but there has been a long process of changing the whole thing. It can, however, serve as an example of how policy works, and why we need it.


There are a couple of thoughts that I find important, which need to be considered. Some aspects have been raised in the other answers and I already addressed them in the comments there. In case you didn't follow the discussion, here is a (hopefully) brief summary.

  • The questions will come, whether or not you like it; we need to address how to deal with them.

    [...] I have a feeling that these kind of questions are a self fulfilling prophecy- someone answers one of them which means google directs people to here when they have similar issues. [...] (NotWoodward)

    That has already happened. That will always happen. No policy can protect you against this.
    Answering a couple of these questions is probably not the only way they get indexed by search engines.1 As long as some of us keep answering questions with a few calculations, visual representations of molecular orbitals, structures, etc. this will lead new users to believe that these questions are okay here.

  • Users of (computational) chemistry software probably have already an extensive background in chemistry.

    This type of question additionally is far more likely than an average chem.se question to come from active practioners of chemistry, which is something that, at the margins, we probably want to encourage. (Curt F.)

    This site is growing, it will be further growing. With a few ups and downs the site continues to grow. As a result it will hopefully attract more users that answer questions. In order to maintain the current quality of the questions and answers, it would be preferable to have some users with a firm background in chemistry. Anyone who starts to use software to solve problems probably already has a good understanding of chemistry or is on {her..his} way to obtain it. I agree with Curt that it would be a good idea to gain the interest of this user group.

  • Computational chemistry as its on stack exchange site.

    [...] certainly in the near future I think its completely right that computational chemistry deserves to have its own stack exchange site. (NotWoodward)

    This is most likely not going to happen. Computational Science is older than chemistry.se, but it continues to have a quite low influx of questions. Proposing a site with overlapping interests to two existing stack exchange sites is probably not gaining the critical mass to become successful.
    Additionally, just because a question is on-topic on another site doesn't make it off-topic for another.

  • There already are (help/ support) forums for software.

    However, program specific questions probably have better outlets. There are typically active forums, mailing lists, for most (all?) software; if it is commercial software the company typically supports it in some fashion. (brose)

    Indeed, they do exist. Are they better outlets? Not always.
    Most of those typically active forums are not really that active, not really that helpful, and almost always not canonical. They also have many garbage suggestions (that don't get weeded out), terrible formatting, long lines of discussion before you get to the answer, non-existing search features, and other smaller problems.
    The availability of these forums makes information very scattered, hard to find and often you have to concern yourself with many of these to get your solution. Even quite simple problems don't find an answer for weeks or even forever. Most of the times they then only offer answers for a specific problem without the necessary contextual, conceptual underlying issue. One thing that chemistry.se successfully accomplishes is going beyond the actual question, answering it in a much more concise way. Why cut out a large portion of users that could do the same for a more theoretical setting?

  • We don't want want to become a debug/ proofreading service.

    Those of the second [why is my input broken] and third [why do I get this error] types are typically mere proofreading/debugging that should be carried out either in chat, or off of Chem.SE entirely. (hBy2Py)

    This certainly could be regarded as an issue, however it probably isn't. If there is an underlying conceptual problem with the input, it goes beyond proofreading or debugging, and might be a more common issue then you would think at first. These are very similar to amirite (Am I right?) questions, and can be treated analogously.
    Additionally, such questions will probably attract no audience, and regular voting will take care of them, or they will be covered by our new closing policy.

  • It is not all about computational chemistry.
    While certainly the majority of software related questions, the use of programs to do certain tasks has increased dramatically in recent years. These questions have so far been positively received; at least generally better than organic chemistry questions.2
    The questions can be found in all branches of chemistry and apply to a broad scope of users. The critical mass is already here, and, so far, it sets good examples. By writing up some basic guidelines we can keep this track record and prevent the homework catastrophe.

  • How to {compile, install, .., fix, debug} a chemistry program?
    This should be off-topic. There is a multitude of websites (including some on our own network) that already deal with that. There is no link to chemistry. Those questions should be closed and eventually removed or migrated.


Footnotes

  1. We have already answered questions that are mainly use of software. The crack is already in the door. We would have to remove these questions, and it would still be uncertain if that would have any effect.
  2. There are currently 63 tagged computational chemistry and software, the latter tag has 162 questions total. Only 24 of them are with a score < 1, that's 15%. For comparison organic chemistry has 769 of 3875 score < 1 questions, 20%, homework has 33% "bad" questions (858/2569 score < 1).
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Since I am unable to comment...

General questions relating to methods and understanding seem great. However, program specific questions probably have better outlets. There are typically active forums, mailing lists, for most (all?) software; if it is commercial software the company typically supports it in some fashion. A list could fairly easily be put together of "orphan" software, programs with no support outlet, if any exists. If the program specific questions are here, they remove some of the questions that others users can easily search on the 'official' places where they are more likely to go.

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Do we still consider questions about the use of chemical software off-topic?

As a blanket statement, I think questions about the use of chemical software should be on-topic, so no.

If no, should we establish a few guidelines for such questions to prevent them from cluttering our site?

For this to work, we definitely need guidelines.


I wanted to take a small survey of the questions currently under the tag, so here is some sort of arbitrary categorization of the first 50 questions on the "Newest" page. I placed each question into more than one bin where appropriate, but this is completely my biased judgement. P and C are for "program" or "concept", with "?" where it could be disputed or I couldn't decide. Other things I would have done differently: lab software (lots of HPLC stuff) went under "math"/other, and I didn't create the visualization bin soon enough so that's an underestimation.

$$ \small \begin{array}{clc} \hline \textbf{Categorization} & \textbf{Topic} & \textbf{Count} \\ \hline \text{P} & \text{Amber} & 1 \\ \text{P} & \text{Gaussian} & 10 \\ \text{P} & \text{Open Babel} & 2 \\ \text{P?} & \text{PDB} & 2 \\ \text{P} & \text{Avogadro} & 6 \\ \text{C} & \text{Charges} & 1 \\ \text{C} & \text{Transition states} & 3 \\ \text{C} & \text{"Math"/other} & 9 \\ \text{?} & \text{Technical} & 14 \\ \text{P} & \text{TINKER} & 1 \\ \text{C} & \text{Method comparison} & 1 \\ \text{P} & \text{Other MD package} & 2 \\ \text{C} & \text{Comp. chem. concepts} & 5 \\ \text{P} & \text{What package(s)? (survey)} & 10 \\ \text{P} & \text{GAMESS} & 1 \\ \text{?} & \text{Data source(s)} & 3 \\ \text{C?} & \text{Programming} & 4 \\ \text{P?} & \text{Cheminformatics} & 3 \\ \text{P} & \text{Visualization} & 5 \\ \text{C} & \text{Reference request} & 1 \\ \hline \end{array} $$

The "technical" topic is the one we're most interested in here. To draw an analogy, it's the of software. Maybe we should create ? I jest, but it's the practicioner's equivalent of homework. It bothers me that so many of the questions revolve around basic usage of a certain program named after a kind of mathematical function, and I wonder if these get a free pass due to it being that program, so any question surrounding it must be complex. There should be more scientific merit to some of these questions. The same goes for Avogadro, most of which are not about visualization techniques but are more user support.

I'd like to bring up Philipp's answer (by no means to pick on it):

I think that question about how use comp chem software should be on topic. For example, the question about how to set up the geometry in Gaussian can be compared on how to set up all the glass ware and whatever else reaction stuff in an actual lab. Those questions then would probably be on topic and receive an answer.

I disagree here, for a few reasons. At least, I think this deserves elaboration.

  • I was under the impression that "best practices" questions were off-topic. At least, it isn't clear to me from our tour page. "Experimental techniques and technology" are ok, but would it be acceptable for me to ask about tips on running a chromatography column (test solvent system with a pipette column, TLC every x minutes, etc.)? In my opinion, those are things every synthetic chemist should know. They're also opinion-based to a certain degree. Why does this bar seem to be lower for computational chemistry? People probably wouldn't like it if I went around saying "people doing calculations shouldn't use Windows" as a best practice. (Yes, this is pretty extreme.) Do we want to accept questions on best practices?

  • "Is my input correct?" is dangerous. If it's something like "help me construct my z-matrix", maybe there should be a canonical question with appropriate internet and literature references, but definitely nothing beyond that. Where does something like "What's the difference between calling b3lyp and td-b3lyp in Gaussian" fall? One might view it as practicioner's homework, another might view it as a chance to make an important conceptual point.

My PC is my lab and up to a certain point I am doing chemistry there. So, in my eyes those are chemistry problems that will not fit into any other SE better, as they are too specific and we have the expertise for many of those programs around here.

I am in general agreement with this point, but there needs to be some minimum barrier to entry, otherwise the tag will become even more of a mess than it is.

Perhaps something to help us decide what's on-topic is...

Some initial tagging guidelines?

...tags, tags, tags. These questions need more tags.

My thought is that if you cannot envision a question have more than just the software tag, it isn't a good fit for the site. I say this having done so twice out of my four questions asked! One question could have more tags, and the other's quality is debatable.

Summary

Yes, these should be on-topic, but the bar needs to be raised.

I am more focused on questions like "How do I set up a geometry optimisation in Gaussian?" in this post. Strictly speaking they are not chemistry questions and have often been viewed as off-topic here. The question is, whether this should be changed and under what guidelines.

That shouldn't be allowed. I have had good success in luring these people into chat, though.

I realize I'm kind of mixing topics here (best practices vs. "homework questions") and deviating from the question but it's easier for me to air everything at once.

Side notes for later discussion

Other things I discovered in doing research for this answer which aren't pertinent to my answer but don't deserve their own questions quite yet:

  • Transition state questions seem to be common, both the conceptual and technical aspects. Should there be for both experiment and computation? This is not the same thing as what's currently under , which might be subsumed under the new tag.

  • I think all instances of "Gaussian 09" or "G09" should be changed to "Gaussian". The version being used is inconsequential in all the cases we have, and no one is using other versions.

  • Someone created and . Do we want to create more program-specific tags, like or ? In this specific case, these tags have 1 Q and don't make sense to exist since they aren't even NWChem- or ORCA-specific.

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  • $\begingroup$ Thanks for adding this. Just some points I have first reading, I'll add more later. Gaussian should always be referred with version number and revision. Some of us still hope there will be a new version and then it would be nice to know which version was used without having to pay to much attention to the date of the question. Big no, no on the special tags for software from my point of view. There is a meta discussion about it, but I'm on mobile and won't find it right away. $\endgroup$ – Martin - マーチン Nov 26 '16 at 7:00
  • $\begingroup$ I agree on no software tags. I also agree on versions (just testing to see your opinion...) as long as that's a requirement for all software: I always want to see GAMESS 2016R1 or NWChem 6.6 somewhere in the post. $\endgroup$ – pentavalentcarbon Nov 26 '16 at 15:16
  • $\begingroup$ I have a few more thoughts on this (and I might repeat myself in the entire comment thread). As far as I know best-practice are not in general off-topic, at least we have not talked about this, but they are often regarded as primarily opinion based. Then again such questions can usually be asked in a way that they ask for an alternative strategy/program/method. We have such questions for synthetic routes for example and they are not off-topic. Just because a synthetic chemist should know how to pick a solvent doesn't mean the question is off-topic. [...] $\endgroup$ – Martin - マーチン Nov 29 '16 at 11:20
  • $\begingroup$ [...] With this line of argumentation, all homework questions must be off-topic, because wherever you find this question, the tools to solve these questions are provided. We don't go down this rabbit hole. At the same time, just because Gamess provides something they call manual/documentation, it doesn't mean it is at all helpful. Structuring input in order to get consistent results is equally as important as running TLC with the right solvent mixture every time, maybe even more so. Often enough I was looking through the interwebs for answers to my own question unable to find them. [...] $\endgroup$ – Martin - マーチン Nov 29 '16 at 11:25
  • $\begingroup$ [...] I know we have an audience for these questions, and I know we have a somewhat authoritative stand to provide solid answers to (even) setup/ technical questions. I don't think the bar is lower for computational questions, but actually a lot higher. I personally refrain from answering such questions due to the fact that we (so far) have no (or not enough) quality control. The main reason why I want to establish these guidelines now. There is a canon of questions dealing with software, you have answered plenty of them yourself, and those will inspire new questions. [...] $\endgroup$ – Martin - マーチン Nov 29 '16 at 11:31
  • $\begingroup$ [...] If we establish quality control now, we can stir the site into the direction to prevent a homework catastrophe. I agree, that "Is my input correct" is equally as bad as amirite, and that's exactly my stand on why we need these guidelines. I will come back to this thread and write an answer myself, but I wanted to stay away as long away as possible to not stir the community into one direction. I need to gather my thoughts and then some. In any case, I really do appreciate your input, and I am sorry for the wall of text. fin. $\endgroup$ – Martin - マーチン Nov 29 '16 at 11:43
  • $\begingroup$ @Martin-マーチン (and penta): One possible argument in favor of individual software tags is that it would enable experienced users of a given software package to get tag badges and the accompanying privileges specific to that program. I dunno if that's reason enough to make/keep such tags, though. $\endgroup$ – hBy2Py Dec 1 '16 at 14:39
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    $\begingroup$ @pentavalentcarbon : "Why does this bar seem to be lower for computational chemistry? " Here's why: there are hundreds of books on how to work in a lab, there are thousands of videos explaining it. There are courses at schools and universities, that's part of every chemistry study. This is easily accesible knowledge. Now for computational chemistry this is different. A lot of universities don't have courses and there are only few tutorials if any. This knowledge is worth a lot and should be spread, since you cannot get it anywhere else. $\endgroup$ – DSVA Dec 31 '16 at 20:55
  • $\begingroup$ @hBy2Py I think what you propose would require a much more "mature" community than the one we have now. $\endgroup$ – pentavalentcarbon Dec 31 '16 at 21:06
  • $\begingroup$ @pentavalentcarbon As in, there aren't enough computational chemists on the site in general, much less enough experts in particular software packages, to make such a thing worthwhile? $\endgroup$ – hBy2Py Dec 31 '16 at 21:52
  • $\begingroup$ @hBy2Py Yes, though I mean more that the influx of specific questions isn't nearly large enough. I think there are enough people capable of answering mainstream questions already that can handle a much larger capacity than what we have. $\endgroup$ – pentavalentcarbon Dec 31 '16 at 22:02

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