Command line keywords

Most simulation details that are set by the default, project or workflow settings can be overwritten via the command line:

weasel structure.mol2 [KEY1] [KEY2] ...

A full list of keywords together with available options can be obtained with the help keyword.

weasel -h

This prints the various keywords together with the available options

Options and keywords

At this point we want to introduce some of the most important keywords together with their options. Some of those keywords are later used in the tutorials.

Molecular input

The following table gives the keyword relevant to general molecular properties, which is its charge and its multiplicity.

Keyword	Description
`-charge INT`	Charge of molecule. Default is 0.
`-mult INT`	Multiplicity of molecule. Default is 1.

Basic workflow modifications

The following keywords are relevant for modifying the basic workflow in WEASEL. For example, how to exclude certain steps from the calculation, such as the preoptimization step, or how to add a frequency calculation.

Keyword	Description
`-spwf`	Add a final single point energy calculation on wavefunction level.
`-sponly`	Skip optimization, only run the single point energy calculation.
`-no-spdft`	Switch off the final DFT single point energy calculation.
`-no-opt`	Switch off preoptimization and optimization.
`-no-preopt`	Switch off preoptimization and optimization.
`-no-d3`	Switch off dispersion correction.

Preoptimization step

The following keywords are relevant for modifying the pre-optimization step in WEASEL. In particular, how to change the method used for this step. The default is XTB.

Keyword	Options
`-preopt-method STR`	XTB, XTB1, XTB-FF, HF-3c, PBEh-3c, B97-3c, r2SCAN-3c, AM1, PM3, MNDO

Optimization step

The following keywords are relevant for modifying the optimization step in WEASEL. In particular, how to change the method used for this step. The default is the functional rSCAN-3c.

Keyword

Options

-opt-method STR

BP86, TPSS, PBE, B97M-D3BJ, B3LYP, BHANDHLYP, PW6B95,
PBE0, wB97X, wB97X-V, wB97M-V, CAM-B3LYP, B2PLYP,
DLPNO-B2PLYP, B2GP-PLYP, DLPNO-B2GP-PLYP, DSD-PBEP86,
DLPNO-DSD-PBEP86, DSD-PBEP86/2013, DLPNO-DSD-
PBEP86/2013, R2SCAN, M062X, MP2, DLPNO-MP2, XTB, XTB1,
XTB-FF, HF-3c, PBEh-3c, B97-3c, r2SCAN-3c, AM1, PM3,
MNDO

-opt-basis STR

MiniX, SV, SV(P), SVP, TZVP, TZVPP, old-SV, old-SV(P),
old-SVP, old-TZVP, old-TZVPP, def2-SV(P), def2-SVP,
def2-TZVP, def2-TZVP(-F), def2-TZVPP, def2-QZVP,
def2-QZVPP, ma-def2-SV(P), ma-def2-SVP, ma-def2-TZVP,
ma-def2-TZVP(-F), ma-def2-TZVPP, ma-def2-QZVP,
ma-def2-QZVPP, def2-SVPD, def2-TZVPD, def2-TZVPPD,
def2-QZVPD, def2-QZVPPD, ZORA-SV(P), ZORA-SVP, ZORA-TZV(P),
ZORA-TZVP, ZORA-TZVPP, ZORA-def2-SV(P), ZORA-
def2-SVP, ZORA-def2-TZVP, ZORA-def2-TZVP(-F), ZORA-def2-TZVPP,
ZORA-def2-QZVPP, old-ZORA-SV(P),
old-ZORA-SVP, old-ZORA-TZV(P), old-ZORA-TZVP, old-ZORA-TZVPP,
ZORA-ma-def2-SV(P), ZORA-ma-def2-SVP, ZORA-ma-def2-TZVP,
ZORA-ma-def2-TZVP(-F), ZORA-ma-def2-TZVPP,
ZORA-ma-def2-QZVPP, DKH-SV(P), DKH-SVP, DKH-TZV(P),
DKH-TZVP, DKH-TZVPP, DKH-def2-SV(P), DKH-def2-SVP,
DKH-def2-TZVP, DKH-def2-TZVP(-F), DKH-def2-TZVPP,
DKH-def2-QZVPP, old-DKH-SV(P), old-DKH-SVP, old-DKH-TZV(P),
old-DKH-TZVP, old-DKH-TZVPP, DKH-ma-def2-SV(P),
DKH-ma-def2-SVP, DKH-ma-def2-TZVP, DKH-ma-def2-TZVP(-F),
DKH-ma-def2-TZVPP, DKH-ma-def2-QZVPP, SARC-DKH-TZVP,
SARC-DKH-TZVPP, SARC-ZORA-TZVP, SARC-ZORA-TZVPP,
cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z, aug-cc-pVDZ,
aug-cc-pVTZ, aug-cc-pVQZ, aug-cc-pV5Z, aug-cc-pV6Z,
pcSseg-0, pcSseg-1, pcSseg-2, pcSseg-3, pcSseg-4,
pcJ-0, pcJ-1, pcJ-2, pcJ-3, pcJ-4,
6-31+G*, 6-31G**, 6-311+G**

Final single point DFT calculation

The following keywords are relevant to modify the single point DFT calculation step in WEASEL. In particular, how to change the method used for this step. The default is the functional wB97X-V together with the basis set def2-TZVP.

Keyword	Options
`-spdft-method STR`	BP86, TPSS, PBE, B97M-D3BJ, B3LYP, BHANDHLYP, PW6B95, PBE0, wB97X, wB97X-V, wB97M-V, CAM-B3LYP, B2PLYP, DLPNO-B2PLYP, B2GP-PLYP, DLPNO-B2GP-PLYP, DSD-PBEP86, DLPNO-DSD-PBEP86, DSD- PBEP86/2013, DLPNO-DSD-PBEP86/2013, R2SCAN, M062X, HF-3c, PBEh-3c, B97-3c, r2SCAN-3c, AM1, PM3, MNDO
`-spdft-method STR`	see -opt-basis STR

Final wavefunction calculation

The following keywords are relevant for modifying the single point wavefunction (SP-WF) calculation step in WEASEL. In particular, how to change the method used for this step. By default, the calculation is false. If it is enabled, the default method is DLPNO-CCSD(T) with the basis set DEF2-TZVP.

Keyword	Options
`-spwf-method STR`	HF, MP2, DLPNO-MP2, DLPNO-CCSD_T, BP-DLPNO-CCSD_T, RIJDX-HF, RIJDX-MP2, RIJDX-DLPNO-MP2, RIJDX-DLPNO-CCSD_T, RIJK-HF, RIJK-MP2, RIJK-DLPNO-MP2, RIJK-DLPNO-CCSD_T, CCSD_T, DLPNO-CCSD_T, RIJCOSX-DLPNO-CCSD_T, BP-DLPNO-CCSD_T
`-pno STR`	Loose, Normal, Normal_TightPairs, Tight, LooseIntra_NormalTightPairsForInteraction, LooseIntra_TightForInteraction, NormalIntra_NormalTightPairsForInteraction, NormalIntra_TightForInteraction
`-spwf-basis STR`	see -opt-basis STR

Postprocessing data

The following keyword can be used to process already generated data by WEASEL instead of running a full WEASEL job.

Keyword	Options
`-postprocess`	The analysis of the existing data can be repeated. This call has to be run from the parent directory to the mainjob