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Concerns on the
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current level of
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theory
We do not know how well DZVP performs for charged molecules, and for properties other than conformational energies.
DZVP results are less accurate than literature for medium/large systems largely due to lack of DZVP-specific dispersion parameters and three-body term.
The need of inclusion of diffuse function: diffuse functions are for describing anions or dipole moments and for accurate modeling of intra- and inter-molecular bonding.
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https://openforcefield.atlassian.net/l/c/ux1aNe1G
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Performance tests of DZVP and Ahlrichs family
Psi4 performance benchmark for a single gradient calculation of FGG114 on i7-6850K 1 core
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method | available in QCArchive? | dataset name | |
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B3LYP-D3(BJ)/DZVP | O |
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B3LYP-D3(BJ)/def2-TZVP | O |
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B3LYP-D3(BJ)/def2-TZVPP | O |
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B3LYP-D3(BJ)/def2-TZVPD | O |
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B3LYP-D3(BJ)/def2-TZVPPD | X (will submit on 20-10-29) | submitted |
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B3LYP-D3(BJ)/6-31+G** | submitted |
| G**
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Reference and other combinations | |||
Questions
other functionals/ basis sets to test?
wB97X-D3Is MP2/heavy-aug-cc-pVTZ reasonable for reference? (too expensive?)
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