.. _commandline: ------------------- Commandline Usage ------------------- For ``xtb`` we usually enjoy to build our workflows via commandline, so most tasks can be performed without ever writing any kind of input file (except for the geometry input, of course). The man page can be found `here `_. .. note:: If you need more control you should resort to the :ref:`detailed-input` file. .. contents:: Runtypes ======== The most basic flags used in ``xtb`` are the runtypes. We have a bunch of them, but many of the elaborate composite runtypes are constructed from four basic runtypes: singlepoint (SP), geometry optimization (ANCopt), frequency calculation (Hessian) and molecular dynamics (MD). Every calculation performs the basic setup and at some (resonable) point a property calculation. Singlepoint :flag: ``--scc`` :description: just self-consistent charge (SCC) calculation. See :ref:`sp` for details. :queue: setup, SP, properties Gradient :flag: ``--grad`` :description: self-consistent charge (SCC) calculation, afterwards energy and gradient will be printed in a Turbomole readable format :queue: setup, SP, properties Vertical IP :flag: ``--vip`` :description: vertical ionisation potential (IP), calculates SCC on input structure and than removes an electron to perform another SCC calculation. :queue: setup, SP, SP, properties Vertical EA :flag: ``--vea`` :description: vertical electron affinity (EA), calculates SCC on input structure and than adds an electron to perform another SCC calculation. :queue: setup, SP, SP, properties Vertical IP and EA :flag: ``--vipea`` :description: both IP and EA are calculate by removing and adding an electron, respectively. :queue: setup, SP, SP, SP, properties Global Electrophilicity Index :flag: ``--vomega`` :description: global electrophilicity index from vertical IP and EA. :queue: setup, SP, SP, SP, properties Fukui Indices :flag: ``--vfukui`` :description: calculates Mulliken partial charges from the neutral, positive and negatively charged structure and calculates Fukui indices. :queue: setup, SP, SP, SP, properties Dimer Projection Method DIPRO :flag: ``--dipro`` :description: calculates the electronic coupling integrals J_ab and J_ab,eff between two fragments :queue: setup, SP, SP, SP, properties Electrostatic Potential :flag: ``--esp`` :description: calculate electrostatic potential on VdW-grid :queue: setup, SP, properties (with ESP calculation) STM picture :flag: ``--stm`` :description: simulate a STM measurement (molecule should be aligned to xy-plane) :queue: setup, SP, properties (with STM calculation) Geometry optimization :flag: ``--opt`` :description: approximate normal coordinate optimization, performs an initial singlepoint calculation and a final singlepoint calculation on the optimized structure. See :ref:`geometry optimization` for details. :queue: setup, SP, ANCopt, SP, properties Minimum Hopping :flag: ``--metaopt`` :description: try to find conformers by geometry optimization, for each minimum located a bias potential is generated to push the optimizer to another local minimum. :queue: setup, SP, ANCopt, SP, properties, ANCopt, ... Guided Path Finder :flag: ``--path [file]`` :description: apply a bias potential between the input and final geometry (from `file`) and force the geometry optimizer to generate a path between the two structures. :queue: setup, SP, properties, ANCopt, ... Modefollowing :flag: ``--modef mode`` :description: follow ``mode`` which specifies the nth eigenmode from a previously done frequency calculation. :queue: setup, SP, properties, ANCopt, ... Frequency calculation :flag: ``--[o]hess`` :description: second derivative calculation, see :ref:`frequencies` :queue: setup, SP, [ANCopt, SP,] SP, Hessian, properties Molecular dynamics :flag: ``--[o]md`` :description: molecular dynamics simulation, see :ref:`md` for details :queue: setup, SP, [ANCopt, SP,] properties, MD Metadynamics :flag: ``--metadyn [snapshots]`` :description: activates metadynamics simulation on start geometry, where ``snapshots`` is the number of structures from the trajectory should be used in the biasing potential. See :ref:`mtd` for details. :queue: setup, SP, properties, MD Simulated annealing :flag: ``--siman`` :description: performs a number of simulated annealing steps on the input coordinates and tries to find a conformer ensemble. We recommend the CREST workflow (see :ref:`crest`) instead of this runtyp since it is faster and more reliable in finding the lowest conformer. **This runtyp has been deprecated and removed in version 6.2!** :queue: setup, SP, properties, MD, ANCopt, ... Options ======= -c, --chrg INT specify molecular charge as *INT*, overrides ``.CHRG`` file and ``xcontrol`` option -u, --uhf INT specify Nalpha-Nbeta as *INT*, overrides ``.UHF`` file and ``xcontrol`` option --gfn INT specify parametrisation of GFN-xTB (default = 2) --etemp REAL electronic temperature (default = 300K) -a, --acc REAL accuracy for SCC calculation, lower is better (default = 1.0) --vparam FILE Parameter file for vTB calculation --alpb SOLVENT [reference] analytical linearized Poisson-Boltzmann (ALPB) model, available solvents are *acetone*, *acetonitrile*, *aniline*, *benzaldehyde*, *benzene*, *ch2cl2*, *chcl3*, *cs2*, *dioxane*, *dmf*, *dmso*, *ether*, *ethylacetate*, *furane*, *hexadecane*, *hexane*, *methanol*, *nitromethane*, *octanol*, *woctanol*, *phenol*, *toluene*, *thf*, *water*. The solvent input is not case-sensitive. The Gsolv reference state can be chosen as *reference* or *bar1M* (default). -g, --gbsa SOLVENT [reference] generalized born (GB) model with solvent accessible surface (SASA) model, available solvents are *acetone*, *acetonitrile*, *benzene* (only GFN1-xTB), *CH2Cl2*, *CHCl3*, *CS2*, *DMF* (only GFN2-xTB), *DMSO*, *ether*, *H2O*, *methanol*, *n-hexane* (only GFN2-xTB), *THF* and *toluene*. The solvent input is not case-sensitive. The Gsolv reference state can be chosen as *reference* or *bar1M* (default). --cma shifts molecule to center of mass and transforms cartesian coordinates into the coordinate system of the principle axis (not affected by ``isotopes``-file). --pop requests printout of Mulliken population analysis (done by default) --molden requests printout of molden file --dipole requests dipole printout (done by default) --wbo requests Wiberg bond order printout (done by default) --lmo requests localization of orbitals --fod requests FOD calculation -I, --input FILE use *FILE* as input source for ``xcontrol(7)`` instructions --namespace STRING give this ``xtb(1)`` run a namespace. All files, even temporary ones, will be named according to *STRING*. --copy, --nocopy copies the ``xcontrol`` file at startup (default = false) --restart, --norestart restarts calculation from ``xtbrestart`` (default = true) -P, --parallel INT number of parallel processes --define performs automatic check of input and terminate --citation print citation and terminate --license print license and terminate -v, --verbose be more verbose (not supported in every unit) -s, --silent clutter the screen less (not supported in every unit) --strict turns all warnings into hard errors -h, --help show help page