Task Tokens
The task: line accepts method/run-type tokens and a basis name. These tokens
set the RunType and default method/basis.
Tokens
| Token | Effect |
|---|---|
RHF / UHF / ROHF | Set the SCF method |
OPT | Geometry optimization (alias of RunType::Opt) |
FREQ | Harmonic frequency analysis |
MP2 | Møller–Plesset 2nd-order correlation |
CCSD | Coupled-cluster singles & doubles |
CCSD(T) | CCSD with perturbative triples |
TS | Transition-state search (alias of OPT with TransitionState true) |
IRC | Intrinsic reaction coordinate |
NEB | Nudged elastic band |
RBerny | Switch to the Rust Berny backend |
Sella | Switch to the Sella IC optimizer |
5D / 7F / 6D / 10F | Harmonic selection |
Examples
task: RHF STO-3G
task: OPT UHF 6-31G*
task: TS RHF STO-3G
task: FREQ RHF CC-PVDZ
task: MP2 RHF CC-PVDZ
task: CCSD(T) RHF CC-PVDZ
task: SELLA RHF STO-3G
task: RBERNY RHF STO-3G
Notes
- The first word on the
task:line is the run-type token. - The second word is the method (RHF/UHF/ROHF) or implicit from the token.
- The third word is the basis set name.
- Additional key=value pairs on the
task:line are also accepted.