Theory benchmark status summary (2020-10-28)

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.

Benchmarking set generation

https://openforcefield.atlassian.net/l/c/ux1aNe1G

Performance tests of DZVP and Ahlrichs family

• Psi4 performance benchmark for a single gradient calculation of FGG114 on i7-6850K 1 core

Dataset submission status

Questions

1. other functionals/ basis sets to test?

   1. wB97X-D3

2. Is MP2/heavy-aug-cc-pVTZ reasonable for reference? (too expensive?)