RELEASES

May 14 2019

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

• Table with dipole matrix elements between all electronic states

August 8 2018

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

• During dynamics simulations time series for the following quantities can be generated:
• particle-hole charges of the current electronic state
• Lambda2 descriptor of the current electronic state
• Lambda2 descriptor for all excited states
• The strength of Grimme's dispersion correction was reduced by setting the scaling factor s6=0.25, instead of s6=0.75.

July 10 2018

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

• Natural transition orbitals (NTO) can be exported as molden files.

April 3 2018

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

• computation of oscillator strengths corrected, f = 2/3 omega ||^2

February 25 2018

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz
• data for automatic fitting of repulsive potentials for H,C,N and O: automatic_fitting_HCNO.tar.gz
• data for automatic fitting of repulsive potentials for H,C,N and Ru: automatic_fitting_HCNORu.tar.gz

November 6 2017

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

• New repulsive potentials for H,C,N and O. The potentials were fitted to LC-PBE/6-311+G* energies for a range of common organic molecules.
• The SurfaceHopping.py program can now be used to run Meta-Dynamics. The folder examples/META contains input files for computing the free energy of a fluorene dimer.

September 11 2017

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

• This is the version submitted to the "Computer Physics Communications Program Library".

July 20 2017

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

• Analytic gradients of Mulliken charges (by solving CPKS equations)

May 22 2017

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

March 20 2017

• source code for tight-binding DFT and surface hopping: DFTBaby-0.1.0.tar.gz

User Registration

Although this is not a requirement for downloading the code, we would be interested in knowing who you are and what you intend to use the software for: