CENSO/example.censo2rc at main · grimme-lab/CENSO · GitHub

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[general]
# Default temperature in Kelvin used for xtb and COSMOtherm
temperature = 298.15
# Calculate thermal energy contributions using xtb
evaluate_rrho = True
# Solvation model used for rrho corrections
sm_rrho = gbsa
# Threshold for accepting imaginary frequencies (cm^-1)
imagthr = -100.0
# Wave number threshold for switching in rrho approximation (cm^-1)
sthr = 50.0
# Default solvent identifier (used by solvation models)
solvent = h2o
# If True, calculations treat system as gas-phase
gas_phase = False
# Copy molecular orbitals between steps when supported
copy_mo = True
# Attempt to maximize core utilization
balance = True
# Continue workflow even if intermediate jobs fail
ignore_failed = True

[prescreening]
# Program used for prescreening jobs (orca or turbomole (tm))
prog = tm
# Functional used for prescreening
func = pbe-d3
# Basis set for prescreening
basis = def2-sv(p)
# xTB variant for gsolv contributions
gfnv = gfn2
# Energy threshold (kcal/mol) to keep candidates
threshold = 4.0
# Tries to insert template file (should be located in ~/.censo2_assets)
template = False

[screening]
# Program used for screening
prog = tm
# Functional used for screening
func = r2scan-3c
# Basis set used during screening
basis = def2-mtzvpp
# Solvation model for screening
sm = cosmors
# xTB variant
gfnv = gfn2
# Energy cutoff for keeping candidates (kcal/mol)
threshold = 3.5
# Whether solvation free energy should be included in energies or calculated separately (doubles computational effort)
gsolv_included = False
# Tries to insert template file (should be located in ~/.censo2_assets)
template = False

[optimization]
# Program used for optimizations
prog = tm
# Functional used for optimizations
func = r2scan-3c
# Basis set for optimizations
basis = def2-mtzvpp
# Solvation model
sm = dcosmors
# xTB variant for any semiempirical steps
gfnv = gfn2
# Number of optimization macrocycles to attempt
optcycles = 8
# Maximum optimization microcycles
maxcyc = 200
# Optimization thoroughness (e.g., loose, normal, tight)
optlevel = normal
# Energy threshold (kcal/mol)
threshold = 3.0
# Gradient threshold (a.u.) below which the energy threshold will be applied
gradthr = 0.01
#
hlow = 0.01
# Allow macrocycle protocol
macrocycles = True
# Apply geometry constraints if True
constrain = False
# Whether to use ANCOPT as driver
xtb_opt = True
# Tries to insert template file (should be located in ~/.censo2_assets)
template = False

[refinement]
# Program used for refinement
prog = tm
# Functional used for refinement
func = wb97m-v
# Basis set for refinement
basis = def2-tzvp
# Solvation model for refinement
sm = cosmors
# xTB variant
gfnv = gfn2
# Boltzmann population threshold
threshold = 0.95
# Whether solvation free energy should be included in energies or calculated separately (doubles computational effort)
gsolv_included = False
# Tries to insert template file (should be located in ~/.censo2_assets)
template = False

[nmr]
# Program used for NMR
prog = orca
# Functional used for NMR properties
func = pbe0-d4
# Basis set for NMR shieldings/couplings
basis = def2-tzvp
# Solvation model
sm = smd
# NMR spectrometer frequency (MHz)
resonance_frequency = 300.0
# Spin–spin coupling cutoff (Hz) (only used in ORCA)
ss_cutoff = 8.0
# Compute Fermi-contact term only for couplings if True
fc_only = True
# Compute chemical shieldings
shieldings = True
# Compute spin–spin couplings
couplings = True
# List of nuclei to include (e.g., H, C)
active_nuclei = h,c
# Tries to insert template file (should be located in ~/.censo2_assets)
template = False

[rot]
# Program used for optical rotatory dispersion calculations
prog = tm
# Functional used for optical rotatory dispersion calculations
func = pbe-d4
# Basis set for optical rotatory dispersion calculations
basis = def2-svpd
# Wavelengths for which polarizabilities will be calculated in nm
freq = [589.0, 633.0]
# Tries to insert template file (should be located in ~/.censo2_assets)
template = False

[uvvis]
# Program used for UV/Vis
prog = orca
# Functional used for excited states
func = wb97x-d4
# Basis set for excited-state calculations
basis = def2-tzvp
# Solvation model for excited-state calculations
sm = smd
# Number of excited states (roots) to compute
nroots = 20
# Tries to insert template file (should be located in ~/.censo2_assets)
template = False

[paths]
# ORCA binary path
orca =
# xtb binary path
xtb =
# TURBOMOLE path
tm =
# COSMOtherm path
cosmotherm =
# COSMORS parameter file (.ctd)
cosmorssetup =