insilichem/esigen

Configurable fields

Closed this issue 7 years ago · 0 comments

jaimergp commented 7 years ago

Add intermediate step to configure which (of the available) fields should be reported.

zero-point Energies (eV) (without electronic energy)
thermal Energies (eV) (without electronic energy)
thermal Enthalpies (eV) (without electronic energy)
thermal Free Energies (eV) (without electronic energy)