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qcscine / autocas

https://scine.ethz.ch
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ECPs #2

Open chburger opened 1 year ago

chburger commented 1 year ago

How about ECPs? AutoCAS does not seem to recognize them. Does it matter? Or should I erase the corresponding orbitals in the elements.py file?

mmoerchen commented 1 year ago

Hi,

AutoCAS sets up all-electron calculations and sums the number of valence orbitals for each atom to determine the initial active space. You can modify the number of core and valence orbitals in chemical_elements.py.

Best, Max