What's the easiest and appropriate programing language to be learned ?

zako

Hello everybody,
We all know that programming languages is essential and a very important material in the field of computational chemistry that everyone should learn a programing language to make a progress in this field.

What's the easiest and appropriate programing language to make an important progress in computational chemistry ?

I need your advices.


Sincerely,

hebrewsnabla

It's hard to find a programming language which is both easy and powerful.

For beginners, it's important to understand and utilize programs written by other people. Statistically, Python, C/C++, and Fortran are most frequently used in this area.

liyuanhe211

Depends on what you mean by "make a progress". If you mean to develop some new methods (new functional, etc), you would probably need to know some Fortran to learn/modify/imitate the codes of existing programs.

If you just need to do some automation with Gaussian / ORCA / etc, languages that abstract out those low-level computer concepts would be more appropriate, like Python.

sobereva

For every researcher in computational chemistry field, shell scripting must be learned first, since it is extremely important even if you do not intend to develope your own computational code.
For other languages, I always highly recommend to learn Fortran first, it is easy to learn and use, powerful, efficient. Most well-known codes in computational chemistry field were developed by Fortran:
Gaussian、GAMESS-US、CPMD、MOPAC、NWChem、xtb、Molcas、Molpro、Turbomole、Dalton、Multiwfn、NBO、Amber、CHARMM、Quantum-ESPRESSO、VASP、CASTEP、SIESTA、Tinker、CP2K、Crystal、CFOUR、Octopus
The third language to be learned may be Python, however, this depends on your learning purpose.

万里云

Ideas are the most important if important progress is to be made in computational chemistry.

For the programming problem, there is no silver bullet. Python and Shell script is handy for pre- and post-processing, data visulization, etc. For computationally intensive taks, FOTRAN is better.

zako

Thank, thank you, thank you very much for your very valuable and helpful answers.