[FEATURE] - Add CREST - Githubissues

coltonbh / qcop

A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.

MIT License

3 stars 3 forks source link

[FEATURE] - Add CREST #32

Open coltonbh opened 2 months ago

coltonbh commented 2 months ago

Crest offers geometry optimizations as well as a number of new and very useful calc_types that I'd like to add to qcop.