Density functional theory in Q-Chem

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 5.3 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 ★☆☆