jensengroup/esnuel

Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities

esnuel's Issues

Run only with xTB?

Is it possible to calculate the energies if we don't have access to ORCA? I see on esnuel.org website that the energies may be calculated only using xTB. Trying to replicate the same energies launched from the command line, but I'm getting nonsensical numbers (just -inf).
I followed the README and was able to get everything set up besides ORCA.

This is the output I get from running the testmol job
Electrophilic sites:
['Amide', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'dou
ble_bond', 'double_bond']
[9, 2, 7, 8, 10, 13, 14, 15, 16, 20, 22, 23]
[-inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf]
Nucleophilic sites:
['Amide', 'Amine', 'Phenol', 'Pyridine_like_nitrogen', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'double_bond', 'dou
ble_bond', 'double_bond', 'double_bond', 'atom_with_lone_pair', 'atom_with_lone_pair', 'atom_with_lone_pair', 'atom_with_lone_pair']
[10, 6, 21, 7, 2, 8, 9, 13, 14, 15, 16, 20, 22, 1, 11, 17, 23]
[-inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf, -inf]
submitit INFO (2024-02-13 22:43:29,906) - Job completed successfully

Great work btw!