ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

3
H2O
O 0.00000 0.00000 0.00000
H 0.00000 0.00000 1.00000
H 1.00000 0.00000 0.00000
ASE Manual, Release 3.6.1.2828
You also need to have generated the file ‘dftb_in.hsd’, here is and example: change the variable ‘Prefix’ below
Geometry = {
TypeNames = { "O" }
TypesAndCoordinates [Angstrom] = {
1 0.00000000000000 0.00000000000000 0.00000000000000
1 0.00000000000000 0.00000000000000 1.10000000000000
}
Periodic = No
}
Driver = ConjugateGradient {
MovedAtoms = Range { 1 -1 }
MaxForceComponent = 1.0e-4
MaxSteps = 0
OutputPrefix = o2
}
Hamiltonian = DFTB { # DFTB Hamiltonian
SCC = Yes # Use self consistent charges
SCCTolerance = 1.0e-5 # Tolerance for charge consistence
MaxSCCIterations = 1000 # Nr. of maximal SCC iterations
Mixer = Broyden { # Broyden mixer for charge mixing
MixingParameter = 0.2 # Mixing parameter
}
SlaterKosterFiles = Type2FileNames { # File names from two atom type names
TURBOMOLE
Introduction
TURBOMOLE is a density-functional or Hartree Fock code using atom centered orbitals. This interface makes it
possible to use TURBOMOLE as a calculator in ASE.
Environment variables
Set environment variables in your configuration file:
• bash:
$ TURBODIR=/my_disk/my_name/TURBOMOLE
$ PATH=$PATH:$TURBODIR/scripts
$ PATH=$PATH:$TURBODIR/bin/‘sysname‘
• csh/tcsh:
$ setenv TURBODIR /my_disk/my_name/TURBOMOLE
$ set path=($path ${TURBODIR}/scripts)
$ set path=($path ${TURBODIR}/bin/‘sysname‘)
7.14. Calculators 119