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General Parameters

Parameter Description Default Value
jobname Name of job - used for naming output files Autodetermined from name of coordinates file
scrdir Scratch directory (most output files go here) ./scr
keep_scr yes|no Keep old scr directories? no
genscrdata yes|no|true|false Generate data in scrdir? true
save_sao yes|no|true|false Save atomic overlap matrix to $scrdir/sao? false
run Set calculation type energy|project|gradient|minimize|ts|md
  • energy - Single point energy
  • project - Wavefunction projection for initial guess
  • gradient - Energy and gradient
  • minimize - Optimize geometry
  • ts - Transition state search with NEB
  • md - Born-Oppenheimer molecular dynamics
 energy
coordinates Name of file containing atomic coordinates (ending in .pdb or .xyz) not set
basis Basis set to be used. See TeraChem/basis for valid values. Examples include sto-3g and 6-31gss not set
sphericalbasis yes|no Use spherical harmonics? no
max_l_in_basis 0|1|2|3 Maximum l value to include in basis set (0=s,1=p...). Allows exclusion of f functions, for example. If not set, any l value in the basis file will be included. not set
charge Total charge of the molecule (must be integer). If one specifies protein, TeraChem will determine the charge based on protonation states and information in the PDB file. If charge protein is used, all residues must conform to the standard 3-letter codes for amino acids. not set.
spinmult Spin multiplicity (2S+1) of the wavefunction (must be integer) 1
method Type of SCF wavefunction (including DFT functional). Prefixes ro and u for restricted open-shell and unrestricted, respectively. Examples: rhf|b3lyp|rohf|rob3lyp|uhf|ub3lyp rhf
hfx Fraction of HF exchange in global hybrid functionals automatically set for known functionals
rc_w Scaling parameter \(\omega\) for range-separated functionals automatically set when appropriate
c_ex Long range exact exchange prefactor for wpbeh functional automatically set when appropriate
dftgrid 0|1|2|3|4|5 Grid to use in DFT. Larger numbers are more dense. Grid 0 contains approximately 800 points/atom and grid 5 contains approximately 80,000 points/atom. The default grid (1) contains about 3,000 points/atom. 1
dynamicgrid yes|no Enable dynamic DFT grids (adjusts grid density as the wavefunction converges)? Grid 0 will be used to converge ustil the DIIS error reaches the gridthre value. Grid dftgrid will then be used to finalize DFT convergence. yes
gridthre Threshold DIIS error for switching to finer DFT grid (float) 0.01
gcp yes|no Apply gCP1 correction factor? no
gcp_scale Scaling factor by which gCP correction should be multiplied 1.0
dispersion
dftd (alias)		 yes|no|d3|d2 Should empirical dispersion corrections be used? D22 and D33 are two different dispersion parameterizations developed by Grimme and coworkers no

  1. H. Kruse and S. Grimme, J. Chem. Phys. 136 154101 (2012). ↩

  2. S. Grimme, J. Comp. Chem. 27 1787 (2006). ↩

  3. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132 154104 (2010). ↩