# xtb - Man Page

performs semiempirical quantummechanical calculations, for version 6.0 and newer

## Synopsis

## Description

The `xtb(1)`

program performs semiempirical quantummechanical calculations. The underlying effective Hamiltonian is derived from density functional tight binding (DFTB). This implementation of the xTB Hamiltonian is currently compatible with the zeroth (6.1 only), first and second level parametrisation for geometries, frequencies and non-covalent interactions (GFN) as well as with the ionisation potential and electron affinity (IPEA) parametrisation of the GFN1 Hamiltonian. The generalized born (GB) model with solvent accessable surface area (SASA) is also available available in this version. Ground state calculations for the simplified Tamm-Danceoff approximation (sTDA) with the vTB model are currently not implemented.

### Geometry Input

The input coordinates can be presented in XMOL format and in Turbomole format. For most calculations no specific changes to these formats have to be made. The file type is determined automatically and the file extension can be freely chosen. XMOL coordinates must be given in Ångström, while in Turbomole format they can be given in Ångström as well as in Bohr (default). The corresponding keyword is given in the first line as `ang`

or `bohr`

instead of the `$coord`

keyword.

**Note**

This implementation of `xtb(1)`

can only identify and read coordinate files in Turbomole, if the `$coord`

is in the first line of the file, valid Turbomole coordinate files with the `$coord`

datagroup elsewhere will not be read in correctly and lead to abnormal termination of the program.

`xtb(1)`

reads additionally `.CHRG`

and `.UHF`

files if present.

## Input Sources

`xtb(1)`

gets its information from different sources. The one with highest priority is the commandline with all allowed flags and arguments described below. The secondary source is the `xcontrol(7)`

system, which can in principle use as many input files as wished. The `xcontrol(7)`

system is the successor of the set-block as present in version 5.8.2 and earlier. This implementation of `xtb(1)`

reads the `xcontrol(7)`

from two of three possible sources, the local xcontrol file or the *FILE* used to specify the geometry and the global configuration file found in the `XTBPATH`

.

## 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)

- --gfnff, --gff
specify parametrisation of GFN-FF

- --etemp
*REAL* electronic temperature (default = 300K)

- --esp
calculate electrostatic potential on VdW-grid

- --stm
calculate STM image

- -a, --acc
*REAL* accuracy for SCC calculation, lower is better (default = 1.0)

- --vparam
*FILE* Parameter file for vTB calculation

- --xparam
*FILE* Parameter file for xTB calculation (not used)

- --alpb
*SOLVENT*[*STATE*] analytical linearized Poisson-Boltzmann (ALPB) model, available solvents are

*acetone*,*acetonitrile*,*aniline*,*benzaldehyde*,*benzene*,*ch2cl2*,*chcl3*,*cs2*,*dioxane*,*dmf*,*dmso*,*ether*,*ethylacetate*,*furane*,*hexandecane*,*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*[*STATE*] generalized born (GB) model with solvent accessable 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

- --molden
requests printout of molden file

- --dipole
requests dipole printout

- --wbo
requests Wiberg bond order printout

- --lmo
requests localization of orbitals

- --fod
requests FOD calculation

### Runtyps

**Note**

You can only select **one** runtyp, only the first runtyp will be used from the program, use implemented composite runtyps to perform several operations at once.

- --scc, --sp
performs a single point calculation

- --vip
performs calculation of ionisation potential. This needs the .param_ipea.xtb parameters and a GFN1 Hamiltonian.

- --vea
performs calculation of electron affinity. This needs the .param_ipea.xtb parameters and a GFN1 Hamiltonian.

- --vipea
performs calculation of electron affinity and ionisation potential. This needs the .param_ipea.xtb parameters and a GFN1 Hamiltonian.

- --vfukui
performs calculation of Fukui indices.

- --vomega
performs calculation of electrophilicity index. This needs the .param_ipea.xtb parameters and a GFN1 Hamiltonian.

- --grad
performs a gradient calculation

- -o, --opt [
*LEVEL*] call

`ancopt(3)`

to perform a geometry optimization, levels from crude, sloppy, loose, normal (default), tight, verytight to extreme can be chosen- --optts [
*LEVEL*] [*ROOT*] call

`ancopt(3)`

to perform a transition state optimization, may need to perform a hessian calculation first- --hess
perform a numerical hessian calculation on input geometry

- --ohess [
*LEVEL*] perform a numerical hessian calculation on an

`ancopt(3)`

optimized geometry- --bhess [
*LEVEL*] perform a biased numerical hessian calculation on an

`ancopt(3)`

optimized geometry- --md
molecular dynamics simulation on start geometry

- --metadyn [
*int*] meta dynamics simulation on start geometry, saving

*int*snapshots of the trajectory to bias the simulation (6.1 only)- --omd
molecular dynamics simulation on

`ancopt(3)`

optimized geometry, a loose optimization level will be chosen- --metaopt [
*LEVEL*] call

`ancopt(3)`

to perform a geometry optimization, then try to find other minimas by meta dynamics (6.1 only)- --path [
*FILE*] use meta dynamics to calculate a path from the input geometry to the given product structure (6.1 only)

- --reactor
experimental (6.1 only)

- --siman
conformational search by simulated annealing based on molecular dynamics. Conformers are optimized with

`ancopt(3)`

.- --modef
*INT* modefollowing algorithm.

*INT*specifies the mode that should be used for the modefollowing.

### General

- -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*(might not work everywhere).**--[no]copy**copies the

`xcontrol`

file at startup (default = true)**--[no]restart**restarts calculation from

`xtbrestart`

(default = true)- -P, --parallel
*INT* number of parallel processes

- --define
performs automatic check of input and terminate

- --json
write xtbout.json file

- --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)

- --ceasefiles
reduce the amount of output and files written

- --strict
turns all warnings into hard errors

- -h, --help
show help page

## Environment Variables

`xtb(1)`

accesses a path-like variable to determine the location of its parameter files, you have to provide the `XTBPATH`

variable in the same syntax as the system `PATH`

variable. If this variable is not set, `xtb(1)`

will try to generate the `XTBPATH`

from the deprecated `XTBHOME`

variable. In case the `XTBHOME`

variable is not set it will be generated from the `HOME`

variable. So in principle storing the parameter files in the users home directory is suffient but might lead to come cluttering.

Since the `XTBHOME`

variable is deprecated with version 6.0 and newer `xtb(1)`

will issue a warning if `XTBHOME`

is not part of the `XTBPATH`

since the `XTBHOME`

variable is not used in production runs.

## Local Files

`xtb(1)`

accesses a number of local files in the current working directory and also writes some output in specific files. Note that not all input and output files allow the **--namespace** option.

### Input

**.CHRG**molecular charge as

*int***.UHF**Nalpha-Nbeta as

*int***mdrestart**contains restart information for MD,

**--namespace**compatible.**pcharge**point charge input, format is

*real real real real*[*int*]. The first real is used as partial charge, the next three entries are the cartesian coordinates and the last is an optional atom type. Note that the point charge input is not affected by a CMA transformation. Also parallel Hessian calculations will fail due to I/O errors when using point charge embedding.**solvent**`qmdff(1)`

input file**xcontrol**default input file in

**--copy**mode, see`xcontrol(7)`

for details, set by**--input**.**xtbrestart**contains restart information for SCC,

**--namespace**compatible.

### Output

**charges**contains Mulliken partial charges calculated in SCC

**wbo**contains Wiberg bond order calculated in SCC,

**--namespace**compatible.**energy**total energy in Turbomole format

**gradient**geometry, energy and gradient in Turbomole format

**hessian**contains the (not mass weighted) cartesian Hessian,

**--namespace**compatible.**xtbopt.xyz**,**xtbopt.coord**optimized geometry in the same format as the input geometry.

**xtbhess.coord**distorted geometry if imaginary frequency was found

**xtbopt.log**contains all structures obtained in the geometry optimization with the respective energy in the comment line in a XMOL formatted trajectory

**xtbsiman.log**,**xtb.trj.***int*trajectories from MD

**scoord.***int*coordinate dump of MD

**fod.cub**FOD on a cube-type grid

**spindensity.cub**spindensity on a cube-type grid

**density.cub**density on a cube-type grid

**molden.input**MOs and occupation for visualisation and sTDA-xTB calculations

**pcgrad**gradient of the point charges

**xtb_esp.cosmo**ESP fake cosmo output

**xtb_esp_profile.dat**ESP histogramm data

**vibspectrum**Turbomole style vibrational spectrum data group

**g98.out**,**g98l.out**,**g98_canmode.out**,**g98_locmode.out**g98 fake output with normal or local modes

**.tmpxtbmodef**input for mode following

**coordprot.0**protonated species

**xtblmoinfo**centers of the localized molecular orbitals

**lmocent.coord**centers of the localized molecular orbitals

**tmpxx**number of recommended modes for mode following

**xtb_normalmodes**,**xtb_localmodes**binary dump for mode following

### Touch

**xtbmdok**generated by successful MD

**.xtbok**generated after each successful

`xtb(1)`

run**.sccnotconverged**generated after failed SCC with printlevel=2

## Warnings

`xtb(1)`

can generate the two types of warnings, the first warning section is printed immediately after the normal banner at startup, summing up the evaluation of all input sources (commandline, xcontrol, xtbrc). To check this warnings exclusively before running an expensive calculation a input check is implemented via the **--define** flag. Please, study this warnings carefully!

After `xtb(1)`

has evaluated the all input sources it immediately enters the production mode. Severe errors will lead to an abnormal termination which is signalled by the printout to STDERR and a non-zero return value (usually 128). All non-fatal errors are summerized in the end of the calculation in one block, right bevor the timing analysis.

To aid the user to fix the problems generating these warnings a brief summary of each warning with its respective string representation in the output will be shown here:

**ANCopt failed to converge the optimization**

geometry optimization has failed to converge in the given number optimization cycles. This is not neccessary a problem if only a small number of cycles was given for the optimization on purpose. All further calculations are done on the last geometry of the optimization.

**Hessian on incompletely optimized geometry!**

This warning will be issued twice, once before the Hessian, calculations starts (it would otherwise take some time before this this warning could be detected) and in the warning block in the end. The warning will be generated if the gradient norm on the given geometry is higher than a certain threshold.

## Exit Status

**0**normal termination of

`xtb(1)`

**128**Failure (termination via error stop generates 128 as return value)

## Bugs

please report all bugs with an example input, `--copy`

dump of internal settings and the used geometry, as well as the `--verbose`

output to xtb@thch.uni-bonn.de

## Resources

Main web site: http://grimme.uni-bonn.de/software/xtb

## Copying

Copyright (C) 2015-2018 S. Grimme. For non-commerical, academia use only.