From NWChem
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| 8:43:45 AM PDT - Wed, Aug 10th 2016 |
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Hello:
I would like to use ONIOM on a solvated system. The idea is that I would have a large molecule solvated by H2O molecules.
I have the idea of using the "model" option with ONIOM wherein the atoms of the molecule (i.e. the high level component of ONIOM) will be pinned by the "model"command with basis sets, and the rest of the system (i.e. the water molecules) would be the low-level component of the ONIOM calculation.
But, the idea is to treat the water molecules (i.e. the low-level components) with point charges, i.e. similar to a QMMM calculation. However, it seems that the low-level H2O water molecules need basis functions. Even an STO-3G basis would be too much for a ONIOM calculation of the H2O molecules comprising the solvent.
Is there a way or a trick to use point charges on the H2O molecules (the low-level components) of an ONIOM calculation?
Thank you for your help with this.
Kind regards,
Angelo
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