concerns on the usage of DZVP
The main concern is we do not know how well DZVP peforms 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( 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.
performance tests of DZVP and Ahlrichs family
Psi4 performance benchmark for a single gradient calculation of FGG114 oni7-6850K 1 core
method | available in QCArchive? | dataset name |
|---|---|---|
B3LYP-D3(BJ)/DZVP | O |
|
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 |
TODO
performance test with reference method
study input setting for reference method
qcsubmit B3LYP-D3(BJ)/6-31+G**, reference,
