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