I'm searching for semi-empirical quantum chemistry solver which would be easy to integrate into my own software. I found a few implementations which can be in principle used e.g. MOPAC, ORCA, SQM some of which are integrated e.g. into Molecular Design Toolkit. But I don't want to depend on 1GB packages when I need only a few functions. Also I wan't something where I can dig-in and modify it more easily.

I wonder if there is something more convenient with respect to following aspects:

  • As much open as possible (GPL or better MIT licence)
  • compact and simple to understand code-base (small number of lines, clear readability - no fortran77, minimum of external dependencies)
  • C/C++ (optionally with python interface) ... I don't want to bother with frotran-C or fortran-python interface.

This is in principle continuation of my previous question Simple open-source Quantum chemistry or DFT code in C/C++. While Libint is very nice software, full Hartree-Fock is too slow for me. I really would like something cheaper, like semiempirical methods and DFTB.


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.