Censorc keyword definitions¶
Contents
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¶
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¶
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¶
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¶
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¶
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]. |