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ONIOM - Improvements #31

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alexfleury-sb opened this issue May 14, 2021 · 1 comment

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alexfleury-sb commented May 14, 2021

Here is a list of improvements that would upgrade the ONIOM offer:

Geometry optimisation;
Implementation of 3 or more layers (ex: FCI (high), CCSD (medium), RHF (low));
Molecular mechanics solver;
Semi-empirical solver(s);
Capping broken bonds with functional groups instead of a single atom (ex: CH3).

alexfleury-sb added the enhancement label

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alexfleury-sb commented Apr 18, 2022

Geometry optimisation (ONIOM geometry optimization #37)
Implementation of 3 or more layers (ex: FCI (high), CCSD (medium), RHF (low)) (ONIOM multisolvers #143)
Molecular mechanics solver (not in short nor long term plans)
Semi-empirical solver(s) (Semi-empirical solver (MINDO3) #33)
Capping broken bonds with functional groups instead of a single atom (ex: CH3) (ONIOM capping with chemical groups #141)

alexfleury-sb closed this as completed

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