How to do quantum computation when there are 3 or more non-bonded fragments?

doyle-lab-ucla / auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

https://doyle-lab-ucla.github.io/auto-qchem/

GNU General Public License v3.0

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Closed stephenokj78 closed 2 years ago

stephenokj78 commented 2 years ago

Through molecule.py, it is possible to count up to 2 or less non-bonded fragments.

For molecules with 3 or more non-bonded fragments, such as K2CO3, how can we do quantum calculations?

beef-broccoli commented 2 years ago

it really depends on what calculation you want to do. It doesn't really make sense to calculate it as a "molecule"