Density Functional Theory in Q-Chem

Whether your work involves investigating a reaction mechanism, modeling hundreds of small organic molecules with high-throughput computing, or predicting properties of photovoltaic materials, DFT approaches provide a quick and accurate solution for many problems. Through its efficient support of density functionals on all rungs of Jacob’s Ladder, Q-Chem delivers the latest developments in the field, including the most recent functionals in the Minnesota and Berkeley families. Q-Chem users have access to 200+ predefined exchange-correlation functionals and tools to design your own customized functional.

 

 



  Q-Chem 5.4 Gaussian 16 ADF 2019
Functionals for SCF energy (★☆☆), geometry optimizations (★★☆), vibrational frequency analysis (★★★)
Rung 2 pure GGA functionals
PBE, revPBE, BLYP, ...		 ★★★ ★★★ ★★★
Rung 3 pure meta-GGA functionals
M06-L, TPSS, ...		 ★★★ ★★★ ★★☆
Rung 4 global hybrid functionals
PBE0, B3LYP, B97, M06-2X, TPSSh, ...		 ★★★ ★★★ ★★☆
Rung 4 range-separated hybrid functionals
ωB97-X, CAM-B3LYP, LRC-ωPBEh, ...		 ★★★ ★★★ ★★☆
Rung 5 double hybrid functionals
ωB97X-2(LP), XYG3, XYGJ-OS, wB97M(2), ...		 ★☆☆ ★★★ ★☆☆
Functionals with empirical dispersion corrections ★★★ ★★★ ★★½
Functionals with non-local correlation
VV10, rVV10, B97M-V, ωB97X-V, ...		 ★★★ ✘ ✘
Functionals for excited states via time-dependent density functional theory (TD-DFT)
Rung 2 pure GGA functionals
PBE, revPBE, BLYP, ...		 ★★★ ★★★ ★★☆
Rung 3 pure meta-GGA functionals
M06-L, TPSS, ...		 ★★★ ★★★ ★☆☆
Rung 4 global hybrid functionals
PBE0, B3LYP, B97, M06-2X, TPSSh, ...		 ★★★ ★★★ ★★☆
Rung 4 range-separated hybrid functionals
ωB97-X, CAM-B3LYP, LRC-ωPBEh, ...		 ★★☆ ★★★ ★★☆
Specialty features
Spin-flip TD-DFT ✓ ✘ ✓
Short-range corrected functionals ✓ ✘  
Constrained density functional theory ✓ ✘ ✓
Semi-empirical functionals: HF-3c and PBEh-3c ★☆☆ ✘