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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Point Charge Calculation #1075

Open Janavi16-hub opened 1 month ago

Janavi16-hub commented 1 month ago

Can I calculate point charge of the active site of an enzyme to be used in cluster model using ORCA.

marcelmbn commented 1 month ago

You can try the very recent PTB (https://pubs.aip.org/aip/jcp/article/158/12/124111/2881578/A-non-self-consistent-tight-binding-electronic, via xtb --ptb) or CEH models (https://doi.org/10.1063/5.0172373, https://github.com/tblite/tblite, via tblite guess --method ceh) to receive point charges for an enzyme. For the interaction with ORCA, please see the ORCA documentation at https://www.faccts.de/docs/orca/6.0/manual/.