Theory benchmark status summary (2020-10-28)

Owned by Hyesu Jang
Last updated: Nov 10, 2020
1 min read

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

method

available in QCArchive?

dataset name

method

available in QCArchive?

dataset name

B3LYP-D3(BJ)/DZVP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ DZVP

B3LYP-D3(BJ)/def2-TZVP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVP

B3LYP-D3(BJ)/def2-TZVPP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPP

B3LYP-D3(BJ)/def2-TZVPD

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPD

B3LYP-D3(BJ)/def2-TZVPPD

submitted

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPPD

B3LYP-D3(BJ)/6-31+G**

submitted

OpenFF Theory Benchmarking Set B3LYP-D3BJ 6-31+Gss

Reference

(MP2/heavy-aug-cc-pVTZ)

X

(now running performance test locally)

OpenFF Theory Benchmarking Set MP2 heavy-aug-cc-pVTZ

Reference and other combinations

https://openforcefield.atlassian.net/l/c/o287m2C8

Questions

  1. other functionals/ basis sets to test?

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