Henrique C. S. Junior

Requesting spin density for a singlet open-shell calculation

3

I am trying to generate the spin density for a large open-shell singlet, but it seems that `--uhf 0` can't generate a .cub file. Is there a way to force...

Charge and multiplicity

4

Could you, please, share an example on how to set charge and multiplicity? I'm doing `print("SCF Energy: ", pk.energy("pbe/def2-svp"))` in a cobalt complex and it is dying after 100 SCF...

I am receiving an error when trying to load load_organic_density (ChemML v 1.2) ``` from chemml.datasets import load_organic_density smi, density, features = load_organic_density() ``` Here is the error: ``` ---------------------------------------------------------------------------...

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