Censorc keyword definitions

General Settings

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 δG_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 (in 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

part0

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

part1

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

part2

keyword

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 implicit 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, employing batch-wise metacycles.

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

part3

keyword

definition

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 (mainly for composite methods).

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 - NMR- Settings

part4

keyword

definition

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

part5

keyword

definition

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_rot

List of frequencies in nm to evaluate OR at e.g. [589.0].