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control.inp
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control.inp
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##### OBABEL SETTINGS TIER 1 (obabel version 2.4.1 prefered)
#if load sdf is true, obabel is not run, please provide Tier1 filename.sdf and filename.xyz in pwd.
load_SDF: true
SDF_filename: filename.sdf
Forcefield: MMFF94 # MMFF94 or UFF
Opt_setting: sd # sd or cg
Steps: 100000
Convergence_setting: 1e-8
##### TIER 2
tier2_mem: 8GB
tier2_nprocs: 2
tier2_Functional: HF
tier2_Basis: STO-3G
tier2_gaussian_setting: SCF(maxcycles=100) Opt(calcall,tight,maxcyc=100) freq
#### TIER 3
tier3_mem: 8GB
tier3_nprocs: 2
tier3_Functional: B3LYP
tier3_Basis: 3-21G
tier3_gaussian_setting: SCF(verytight, maxcycles=100) Opt(calcfc,tight,maxcyc=100) Int(Grid=ultrafine) freq
#### TIER 4
tier4_mem: 8GB
tier4_nprocs: 2
tier4_Functional: B3LYP
tier4_Basis: 6-31G(2df,p)
tier4_gaussian_setting: SCF(verytight, maxcycles=100) Opt(tight,maxcyc=100) Int(Grid=ultrafine) freq
#### Gaussian Settings (will be used for all tiers)
charge: 0
multiplicity: 1
##### cut-off for long bond (1.7 AA is recommended for C-C)
long_bond: 1.7
##### Thresholds for connectivity preservation
thresh_MPAD: 5.0 # Mean absolute percentage deviation in connected bonds
thresh_MaxAD: 0.2 # Maximum absolute deviation in connected bonds
#job submission type
# if submission option is selected, fill up the job.inp file with necessary settings
job_type: submission # submission or interactive