17 votes

GUIs for Quantum Chemistry... Where are they?

My answer to "GUI for DFT calculations" is a good introduction to my stance on this issue, but I will address your more specific questions here. First for some preliminaries: Software ...
I have no free time anymore's user avatar
16 votes
Accepted

GUIs for Quantum Chemistry... Where are they?

Gaussian has Gaussview, QChem has IQMol, Schrodinger has Maestro, Quantum ATK and BIOVIA Material Studio each have their own GUI. Notice, that both the program and GUI in these cases are paid products ...
Tyberius's user avatar
  • 15.5k
9 votes

GUIs for Quantum Chemistry... Where are they?

As two people asked me to convert a comment to an answer, voilĂ : The notion of an "easy to use, spits out the result GUI" is an "industry approach" where obtaining a result matters ...
DetlevCM's user avatar
  • 621
8 votes

GUIs for Quantum Chemistry... Where are they?

As mentioned by other answers, there are multiple programs already. Certainly what you describe, is why I created Avogadro in the first place. A program that makes it easy to build molecules, ...
Geoff Hutchison's user avatar
8 votes

GUIs for Quantum Chemistry... Where are they?

There are quite a few graphical programs for quantum chemistry programs. The problem is that, as a rule, you need several of them at once. Each small subtask has its own program. There are programs ...
Sergey Sozykin's user avatar
8 votes

GUIs for Quantum Chemistry... Where are they?

I come from an entirely different academic field and my answer is based on what I've seen across a variety of disciplines and my experience with software development. You can essentially break down ...
anjama's user avatar
  • 181
8 votes

GUIs for Quantum Chemistry... Where are they?

The commandline scales, a GUI doesn't There have been some excellent answers so far, but I'd like to add a general one. I'm a computational biology researcher, so different field, but we spend ...
lupe's user avatar
  • 211
7 votes

How to calculate a structure factor from a radial distribution function?

Without data to test exactly what you are doing it's difficult to say for absolute certain, but it looks to me that your main problem is that your first equation, the equation you are using for your ...
Ian Bush's user avatar
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5 votes

GUIs for Quantum Chemistry... Where are they?

Another software that comes with a GUI is WIEN2k with its W2web web-interface. This interface is convenient for beginners, which I know because I had a course about wien2k when I had no idea about ...
And's user avatar
  • 403
3 votes

GUIs for Quantum Chemistry... Where are they?

When I was a grad student, I mostly used used Molden for interactive visualization. I used Mathematica code I wrote myself for generating input files for VASP and Gaussian, and used Mathematica for ...
Scott Centoni's user avatar
2 votes
Accepted

How to calculate the d-band from pdos data?

Numerical integration for evenly-spaced data can be performed using trapz function in MATLAB. Here infinite integration can ...
Pranav kumar's user avatar
  • 4,098

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