= tblite-run(1)
Sebastian Ehlert (@awvwgk)
:doctype: manpage

== Name
tblite-run - Run tight-binding calculations

== Synopsis
*tblite run* [_options_] _input_


== Description

Evaluates the tight-binding model on the provided input structure.
Periodic calculations are performed automatically for periodic input formats.

Supported geometry input formats are:

- Xmol/xyz files (xyz, log)
- Turbomole's coord, riper's periodic coord (tmol, coord)
- DFTB+ genFormat geometry inputs as cluster, supercell or fractional (gen)
- VASP's POSCAR/CONTCAR input files (vasp, poscar, contcar)
- Protein Database files, only single files (pdb)
- Connection table files, molfile (mol) and structure data format (sdf)
- Gaussian's external program input (ein)


== Options

*-c, --charge* _integer_::
     Set charge to molecule,
     overrides charge in .CHRG file

*--spin* _integer_::
     Set number of unpaired electrons for molecule,
     overrides spin in .UHF file

*--method* _string_::
     Name of the parametrisation to use, supported are
     _gfn1_, _ipea1_ and _gfn2_ (default).

*--param* _string_::
     Read tight binding parametrization from _string_.

*--etemp* _real_::
     Electronic temperature for calculation in Kelvin (default: 300K).

*--guess* _string_::
     Guess for the initial populations, possible options:
     _sad_ (default), and _eeq_.

*--efield* _real_,_real_,_real_::
     Homogeneous electric field in V/Å, takes three comma separated real values.

*--alpb* _real_|_string_::
     Use analytical linearized Poisson-Boltzmann solvation model.
     Solvent is specified by dielectric constant or solvent name.
     **Important**: This feature is not stable and results are subject to change.

*--gbsa* _real_|_string_::
     Use generalized Born solvation model.
     Solvent is specified by dielectric constant or solvent name.
     **Important**: This feature is not stable and results are subject to change.

*--cpcm* _real_|_string_::
     Use conductor-like polarizable continuum solvation model.
     Solvent is specified by dielectric constant or solvent name.
     **Important**: This feature is not stable and results are subject to change.

*--spin-polarized*::
     Use spin-polarized Hamiltonian with colinear spins.
     **Important**: This feature is not stable and results are subject to change.

*--acc* _real_::
     Accuracy of the calculation,
     lower values set tighter convergence criteria.

*--grad* [_file_]::
     Evaluates analytical gradient,
     results are stored in _file_ (default: tblite.txt)

*--json* [_file_]::
     Dump results as JSON output to _file_ (default: tblite.json)

*-i, --input* _format_::
     Hint for the format of the input file

*-v, --verbose*::
     Increase verbosity of printout

*-s, --silent*::
     Reduce verbosity of printout

*--version*::
     Prints version number and citation

*--help*::
     Show this message


Command line arguments can be read from an indirect file / response file by specifying the file with @_name_ in the command line.
Each line in the file is interpreted as command line argument, shell like escape sequences are not available.
The file can contain further @_name_ inputs. If the file cannot be the argument is used literally.


== See also

*tblite*(1)
