censorc-keyword-definitions.md

Censorc keyword definitions

$GENERAL SETTINGS:

keyword:	definition:
nconf	how many conformers should be considered. Either a number or the flag 'all'.
charge	molecular charge of the molecule under investigation.
unpaired	number of unpaired electrons in the molecule under investigation.
solvent	Solvent if the molecule is in solution phase, else gas.
​prog_rrho	QM-code used for the calculation of thermostatistical contributions. This is only feasible with xtb, since normally a large number of hessian calculations have to be performed.
temperature	Temperature (in Kelvin) used for the Boltzmann evaluations.
trange	temperature range which is used to calculate free energies at different temperatures (considered in G_mRRHO and dG_solv[only COSMO-RS]). The temperature range will only be evaluated if multitemp is set to on.
multitemp	Evaluate free energies at different temperatures defined in trange.
evaluate_rrho	Option to consider /not consider thermostatistical contributions.
consider_sym	Option to consider symmetry in the thermostatistical contribution (only xtb)
bhess	Calculate single point hessians (SPH) on the geometry, instead of "ohess" (optimization + hessian calculation).
imagthr	threshold for inverting imaginary frequencies for thermostatistical contributions (in cm-1). Internal defaults are applied if set to 'automatic'.
sthr	rotor cut-off (cm-1) used for the thermostatical contributions. Internal defaults are applied if set to 'automatic'.
scale	scaling factor for frequencies in vibrational partition function. Internal defaults are applied if set to 'automatic'.
rmsdbias	gESC related, using rmsdpot.xyz to be consistent to CREST
sm_rrho	solvent model applied in the GFNn-xTB thermostatistical contribution calculation.
check	Terminate the CENSO run if too many calculations crash.
prog	QM code used for part0, part1 and part2, this can be TURBOMOLE or ORCA.
func	functional used in part1 (prescreening) and part2 (optimization)
basis	basis set used in combination with func in part1 (prescreening) and part2 (optimization). If basis is set to 'automatic' the basis set is chosen internally.
maxthreads	Used for parallel calculation. Maxthreads determines the number of independent calculations running in parallel. E.g. resulting in 4 independent single-point /optimization calculations.
omp	Used for parallel calculation. Omp determines the number of cores each independent calculation can use. Eg. maxthreads = 4 and omp = 5 resulting in 4 independent calculations and each independent calculation uses 5 cores.
cosmorsparam	Flag for choosing COSMO-RS parameterizations. If set to 'automatic' the input from the COSMO-RS input line is chosen.

$PART0 - CHEAP-PRESCREENING - SETTINGS:

keyword:	definition:
part0	Option to turn the "cheap prescreening part" on or off.
func0	Functional used in part0.
basis0	Basis set used in combination with func0. If basis0 is set to 'automatic' the basis set is chosen internally.
part0_gfnv	GFN version employed in the thermostatistical contribution in part0.
part0_threshold	Threshold/Energy-window (kcal/mol) within which all conformers are considered.

$PART1 - PRESCREENING - SETTINGS:

keyword:	definition:
part1	Option to turn the "prescreening part" on or off.
smgsolv1	Additive solvation contribution employed in part1.
part1_gfnv	GFN version employed in the thermostatistical contribution in part1.
part1_threshold	Threshold/Energy-window (kcal/mol) within which all conformers are considered further.

$PART2 - OPTIMIZATION - SETTINGS:

keywords:	definition:
part2	Option to turn the "optimization part" on or off.
opt_limit	Threshold/Energy-window (kcal/mol) within which all conformers are fully optimized.
sm2	Implicit solvation model used in the optimization. (for the imiplicit effect on the geometry)
smgsolv2	Additive solvation model used for calculation of δG_solv in part2. (used to calculate contribution to free energy)
part2_gfnv	GFN version employed in the thermostatistical (G_mRRHO) contribution in part2.
ancopt	Using ANCoptimizer implemented in xTB for geometry optimization.
hlow	Lowest force constant in ANC generation, used with ancopt.
opt_spearman	Using the new "ensemble-optimizer".
part2_threshold	Boltzmann threshold in % within which all conformers are considered further. E.g. 90 --> all conformers up to a sum of 90 % are considered.
optlevel2	Optimization threshold in the geometry optimization. If set to "automatic", internal defaults will be used.
optcycles	Number of optimization iterations performed within one cycle in the ensemble optimizer.
spearmanthr	Spearman rank correlation coeff. used to determine if PES during geometry optimization can be assumed parallel.
radsize	Setting of the radial grid size for func used in part2.
crestcheck	Automatically sort out conformers which might have become identical or rotamers during DFT geometry optimization. Check is performed using CREST (this is threshold based, so use with care).

$PART3 - REFINEMENT - SETTINGS:

keywords:	definitions:
part3	Option to turn the "refinement part" on or off.
prog3	QM code used for part3 this can be TURBOMOLE or ORCA.
func3	functional used in part3 (refinement)
basis3	basis set employed in combination with func3. If basis3 is set to 'automatic' the basis set is chosen internally.
smgsolv3	Additive solvation model used for calculation of δG_solv in part3.
part3_gfnv	GFN version employed in the thermostatistical contribution in part3.
part3_threshold	Boltzmann threshold in % within which all conformers are considered further. E.g. 90 --> all conformers up to a sum of 90 % are considered.

$PART4 SETTINGS:

keywords:	definitions:
part4	Option to turn the "NMR property part" on or off.
couplings	Perform coupling constant calculations [options are on or off].
progJ	QM code (TM, ORCA) used for coupling constant calculations.
funcJ	Density functional employed for the coupling constant calculation.
basisJ	basis set employed with the DFA (funcJ) for coupling constant calculations.
sm4J	implicit solvent model employed in the coupling constant calculation.
shieldings	Perform shielding constant calculations [options are on or off].
progS	QM code (TM, ORCA) used for shielding constant calculations.
funcS	Density functional employed for the shielding constant calculation.
basisS	basis set employed with the DFA (funcS) for shielding constant calculations.
sm4S	implicit solvent model employed in the shielding constant calculation.
reference_1H	Reference molecule to convert 1H shielding constants to shifts e.g. TMS.
reference_13C	Reference molecule to convert 13C shielding constants to shifts e.g. TMS.
reference_19F	Reference molecule to convert 19F shielding constants to shifts e.g. CFCl3.
reference_29Si	Reference molecule to convert 29Si shielding constants to shifts e.g. TMS.
reference_31P	Reference molecule to convert 31P shielding constants to shifts e.g. TMP.
1H_active	Calculate 1H NMR properties [options are on or off].
13C_active	Calculate 13C NMR properties [options are on or off].
19F_active	Calculate 19F NMR properties [options are on or off].
29Si_active	Calculate 29Si NMR properties [options are on or off].
31P_active	Calculate 31P NMR properties [options are on or off].
resonance_frequency	Resonance frequency of the experimental spectrometer (in Hz).

$OPTICAL ROTATION PROPERTY SETTINGS:

keywords:	definitions:
optical_rotation	Option to turn the "OR property part" on or off.
funcOR	Functional employed to calculate the optical rotatory (OR) dispersion.
funcOR_SCF	Functional to generate converged MOs.
basisOR	Basis set employed for the OR calculation.
frequency_optical_rotv	List of frequencies in nm to evaluate OR at e.g. [589.0].