DFT Keywords
DFT keywords are accepted in the DFT section and, for grid controls, in
route-card Int= options.
Section keywords
| Keyword | Values | Example |
|---|---|---|
Functional | BP86, PBE, TPSS, M06-L, B3LYP, PBE0, M06-2X, ωB97X-D | Functional M06-L |
XC | same as Functional | XC PBE0 |
Method | same as Functional | Method WB97XD |
Grid | Coarse, Medium, Fine, UltraFine, SuperFine, or RRRAAA | Grid 099302 |
Route-card forms
| Route syntax | Meaning |
|---|---|
#p pbe/sto-3g | PBE RKS/UKS with STO-3G |
#p m06l/sto-3g int=superfine | M06-L with SuperFine XC grid |
#p m062x/sto-3g scf=(maxcycle=80,conver=8) | M06-2X hybrid meta-GGA |
#p wb97xd/sto-3g int=grid=099302 | ωB97X-D with custom 99 × 302 grid |
Custom grid code
The custom grid code is six digits:
Grid 099302
099= radial shells per atom.302= requested angular order.
The angular dispatcher uses exact Lebedev–Laikov grids up to 302 points and a Fibonacci-sphere grid above that value.