I am a beginner in DFT. Can someone suggest a good DFT software with a GUI for simulating dipole moments and optical absorption spectra in an organic crystal? I have tried the Burai GUI of Quantum ESPRESSO, but it doesn't seem to have this functionality. I have heard about the Amsterdam modelling suite. Do any of you have experience with that software, or others?

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    $\begingroup$ I can only comment that the Amsterdam modeling suite is expensive... $\endgroup$
    – wzkchem5
    Commented May 18, 2021 at 12:50
  • $\begingroup$ The AMS GUI interface is wonderful, and constantly being updated. It is not for free, but very useful indeed, to build molecules, visualise and analyse results, etc. PS. Disclosure: I'm a scientific developer for AMS, and am using it for 95%+ of my research, so I'm biased. $\endgroup$
    – MSwart
    Commented Nov 22, 2021 at 13:00

1 Answer 1


Yesterday I was browsing the webpage of the biologist Logan Donaldson and agree 100% with this quote:

"As structural studies also have a computational component, a willingness to use computers (UNIX-based systems) is a must."

Trust me: it is better to learn the command line.

I'm speaking from experience since I have had many students working with me who stubbornly tried to find GUI alternatives to all sorts of things despite me strongly recommending to use the command line over and over again. 100% of those students did not last long before eventually giving up in their quest to stay away from the command line for as long as possible: despite spending 10x as much energy on trying to get a GUI to work and on troubleshooting all the problems they encountered with GUIs, compared to the very small amount of energy they would have had to spend just to learn the command line, they ended up having to learn the command line anyway.

I began using UNIX when I was 9 years old. It's time for you to learn it too.

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    $\begingroup$ The last line sounds like something out of a Rambo movie :-) $\endgroup$
    – S R Maiti
    Commented May 18, 2021 at 18:56
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    $\begingroup$ I fully agree with the opinion that learning the command line is preferable over reliance on a GUI, but is that an answer to the question which DFT programs offer a GUI ? The pedant inside me is shaking his head. A good GUI can be very helpful to familiarize one with a program at the beginning even if one knows how the handle the cl. It can be useful to see what features a program offers, how they are exposed and how to set up inputs before one starts scripting everything. Listing some programs with good GUI's would turn this solid advice into an actual answer. $\endgroup$
    – Hans Wurst
    Commented May 19, 2021 at 19:52
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    $\begingroup$ @HansWurst I learned only 8 days ago to avoid being pedantic on SE! I actually don't mind people being a bit pedantic here, and was actually the only person defending the person that was being pedantic, but that interaction taught me to be careful around here when dealing with others! You're right that I haven't given any example of a DFT software with a GUI, but neither has anyone else. I was going to mention GaussView but it has the same problem described in wzkchem5's comment, and I do not recommend it at all. $\endgroup$ Commented Jun 11, 2021 at 23:59
  • $\begingroup$ @NikeDattani I thought that the questioner might accept your answer since it is the only answer given, got upvotes and was written by a high reputation poster. But that would "close" the question without having information about GUI's, or at least lower the motivation of other people to post an answer. I think having a list without actual GUI's is a reasonable request and will help other people in the future looking for the same, which is why I made my initial comment. I do agree with what you say in your answer but I don't want to see the question closed without information about GUI's. $\endgroup$
    – Hans Wurst
    Commented Jun 12, 2021 at 8:43
  • $\begingroup$ @HansWurst I also hope others can give answers that can compete with mine! Did you mean "with" when you wrote "without"? $\endgroup$ Commented Jun 12, 2021 at 14:08

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