Censorc keyword definitions 

The settings should be given in the form of an rcfile (either located in $HOME and named .censo2rc) or passed to CENSO via the --inprc argument, or read using the configure function when working from a custom script. If a setting is missing from the rcfile, CENSO will use the default value for that setting. The settings will be type checked when the rcfile is parsed, so make sure that the appropiate data type (e.g. int, float, str) can be parsed from the value you’ve defined.

Hint

In order to write a new rcfile for configuration you can run censo --new-config or use the write_rcfile function from the censo.configuration module.

General remarks on avairable programs/functionals/solvation models/xtb variants: - ORCA is available for all ensemble optimization steps, NMR, and UV/Vis. - TURBOMOLE is available for all ensemble optimization steps, NMR and OR. - xtb supports the ALPB and GBSA solvation models. - COSMO-RS is not available for property calculations and geometry optimizations. - available xtb variants are GFN1, GFN2, GFNFF.

For geometry optimizations, the following convergence levels are available:

crude, sloppy, loose, lax, normal, tight, vtight, extreme

General Settings 

General settings are settings that are used throughout all parts of CENSO. This includes but is not limited to the maximum number of cores CENSO should use, single-point Hessian settings, solvent choice, and temperature.

General Settings
keyword	description	default
imagthr	value of the imagthr keyword will be passed to the xtb keyword of the same name (relevant for mRRHO).	-100.0
sthr	value of the sthr keyword will be passed to the xtb keyword of the same name (relevant for mRRHO).	50.0
scale	value of the scale keyword will be passed to the xtb keyword of the same name (relevant for mRRHO).	1.0
temperature	temperature in Kelvin; when calculating Gtot, CENSO will use the G values for this temperature.	298.15
solvent	CENSO will try to use this solvent with the set solvation models (for more details see Solvents).	h2o
sm_rrho	solvation model that should be used for all xtb-only calculations.	alpb
evaluate_rrho	whether to calculate GmRRHO or not.	True
consider_sym	whether to determine and use the symmetry of the conformers for xtb-only calculations or not.	True
bhess	whether to run the mRRHO calculation on unoptimized geometries (True) or geometries preoptimized by xtb (False), which would result in calling xtb with –ohess.	True
balance	whether to use the built-in static load balancing strategy (tries to utilize all the cores as much as possible). If set to False, CENSO will use the number of cores per task assigned with the omp setting. Note that this feature is not supported for TURBOMOLE.	True
gas-phase	whether to turn off all solvation modelling (True) or use solvation (False).	False
copy_mo	whether to copy MO-files of previous calculations of a conformer within a run (True) or not (False). This is highly recommended to use, since it is likely to reduce the number of SCF cycles per single-point significantly.	True

Prescreening 

Prescreening Settings
keyword	description	default
threshold	the threshold (kcal/mol) for ΔG to the lowest conformer beyond which conformers will be removed from the ensemble.	4.0
func	the functional/dispersion correction combination used for this step (Functionals).	pbe-d4
basis	the basis set used for this step (Basis Sets).	def2-SV(P)
prog	program that should be used for this step	tm
gfnv	Variant of GFN that should be used for xtb calculations in this step.	gfn2
template	whether to use a user defined template for this step.	False

Screening 

Screening Settings
keyword	description	default
threshold	the threshold (kcal/mol) for ΔG to the lowest conformer beyond which conformers will be removed from the ensemble.	3.5
func	the functional/dispersion correction combination used for this step (Functionals).	r2scan-3c
basis	the basis set used for this step (Basis Sets).	def2-TZVP
prog	program that should be used for this step	tm
sm	solvation model used for this step.	smd
gfnv	Variant of GFN that should be used for xtb calculations in this step.	gfn2
template	whether to use a user defined template for this step.	False
gsolv_included	whether to calculate the solvation contribution to Gtot explicitly (False) or not (True). If set to True, only one single-point needs to be calculated in this step.	True

Optimization 

Optimization Settings
keyword	description	default
optcycles	number of microcycles per macrocycles if using macrocycle optimization.	8
maxcyc	maximum number of optimization cycles (in the case of macrocycle optimization the maximum number of cumulative microcycles).	200
threshold	the threshold (kcal/mol) for ΔG to the lowest conformer beyond which conformers can be removed from the ensemble if the gradient is too small.	3.0
gradthr	threshold for the gradient below which the normal energy threshold condition will be applied.	0.01
hlow	value of the hlow keyword will be passed to the xtb keyword of the same name.	0.01
func	the functional/dispersion correction combination used for this step (Functionals).	r2scan-3c
basis	the basis set used for this step (Basis Sets).	def2-TZVP
prog	program that should be used for this step.	tm
sm	solvation model used for this step.	smd
gfnv	Variant of GFN that should be used for xtb calculations in this step.	gfn2
optlevel	geometry optimization thresholds passed to xtb.	normal
template	whether to use a user defined template for this step.	False
macrocycles	whether to use macrocycle optimization (True) or not.	True
xtb_opt	whether to use ANCOPT as driver for the geometry optimization or to use the native optimizer (only available for ORCA).	True

Refinement 

Refinement Settings
keyword	description	default
threshold	the threshold for the additive Boltzmann population of the ensemble beyond which conformers will be removed from the ensemble.	0.95
func	the functional/dispersion correction combination used for this step (Functionals).	wb97x-d3
basis	the basis set used for this step (Basis Sets).	def2-TZVP
prog	program that should be used for this step	tm
sm	solvation model used for this step.	smd
gfnv	Variant of GFN that should be used for xtb calculations in this step.	gfn2
template	whether to use a user defined template for this step.	False
gsolv_included	whether to calculate the solvation contribution to Gtot implicitely (True) or not (False). If set to True, only one single-point needs to be calculated in this step.	True

NMR 

Rotatory Disperson 

OR Settings
keyword	description	default
prog	program that should be used to calculate the rotatory dispersion single-points.	tm
func	the functional/dispersion correction combination used for this step (Functionals).	pbe-d4
basis	the basis set used for this step (Basis Sets).	def2-SVPD
template	whether to use a user defined template for this step.	False
freq	the wavelengths of the rotational dispersion experiment in nm.	[589, 633]

UV/Vis 

UV/Vis Settings
keyword	description	default
nroots	number of roots sought for TD-DFT.	20
prog	program that should be used to calculate the shielding/coupling single-points.	orca
func	the functional/dispersion correction combination used for TD-DFT.	wb97x-v
basis	basis set used for TD-DFT. This will be ignored if the chosen functional is a composite functional.	def2-TZVP
sm	solvation model used for TD-DFT.	smd
template	whether to use a user defined template for this step.	False

Paths Settings 

Paths Settings
setting	description
orca	absolute path to the `orca` binary.
xtb	absolute path to the `xtb` binary.
tm	absolute path to the directory containing the TURBOMOLE binaries.
cosmothermpath	absolute path to the `cosmotherm` binary (COSMOthermX).
cosmorssetup	the name of the parameterization file to use for COSMO-RS runs, e.g. `BP_TZVP_C30_1601.ctd`.

All remaining entries are unused for now. CENSO tries to determine the paths of the binaries automatically when creating a new rcfile.