Attention. This summer 2020, a new version (2.0) of MolCalc will be deployed on molcalc.org.

Try it out at beta.molcalc.org

The backend has been completely restructured, but the quantum chemistry behind the calculations remain the same, so there should be no need to rewrite assignments. However, we do recommend testing your assignments with the new version.

The old version (1.3) will remain available until summer 2021 at legacy.molcalc.org.

The source code is available at github.com/jensengroup/molcalc-1.3