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Concerns on the current level of 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 | ||
|---|---|---|---|---|
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 |
| |
B3LYP-D3(BJ)/6-31+G** | X (will submit on 20-10-29) | submitted |
| G**
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| (
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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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