Online MOPAC calculator is a web application for running semiempiric calculations with MOPAC2016 program. This web application is a mediator between users and a MOPAC2016 program that allows you to generate input for MOPAC2016 program and run calculations on a remote server we provided for users.

MOPAC2016 is a powerful program for running semiempirical quantum mechanical calculations, developed by Dr. James Stewart, enabling extremely fast atomistic calculations with an accuracy close to that of the density functional theory (DFT) approach.

With an online MOPAC calculator, everything runs from a browser, so you don’t need to install anything. That is why we believe this tool is ideal for teaching or beginners in molecular modeling. Due to our current hardware limitations, we had to restrict the size of molecules to 100 atoms. However, this is more than enough for teaching or studying medium-large molecules.

Additionally, even if your molecular structure contains more than 100 atoms, you can still use the online MOPAC calculator to generate running commands and input files, so you can run calculations locally.

MOPAC2016 program is a result of hard work by Dr. James Stewart, and just recently this fantastic tool became open source. If you are using the MOPAC2016 program, it is mandatory to cite papers by Dr. Stewart describing the methods employed in the MOPAC2016 program. For these purposes, it is best to consult the official web page of MOPAC2016:

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If you are using this online MOPAC calculator, which is a tool within atomistica.online, it is mandatory to cite the paper about atomistica.online:

. Citing our paper in Molecular Simulation will undoubtedly help us develop new tools within atomistica.online.

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