concerns on the usage of DZVP
...
DZVP results are less accurate than literature for medium/large systems largely due to lack of DZVP-specific dispersion parameters and three-body term( maybe def2-TZVPD is a good candidate)
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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method | available in QCArchive? | dataset name |
|---|---|---|
B3LYP-D3(BJ)/DZVP | O |
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B3LYP-D3(BJ)/def2-TZVP | O |
|
B3LYP-D3(BJ)/def2-TZVPP | O |
|
B3LYP-D3(BJ)/def2-TZVPD | O |
|
B3LYP-D3(BJ)/def2-TZVPPD | X | |
B3LYP-D3(BJ)/6-31+G** | will submit tonight | |
Reference (MP2/heavy-aug-cc-pVTZ) | performance test → (hopefully) submit tonight |
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performance test with reference method
study input setting for reference method
qcsubmit B3LYP-D3(BJ)/6-31+G**, reference,
