HORTENSIA

Program for the surface-hopping simulation of non-adiabatic vibration-induced autoionization of molecular anions

Installation

Prerequisites:

• Cython is needed to compile modules used in the calculation of diabatic couplings (necessary) and exact two-electron integrals with one plane wave (highly experimental, default: off)
• A version of Gaussian09/Gaussian16 or QChem is needed for the quantum-chemical calculations of each timestep.

Dependencies:

The following packages are needed to run the program and downloaded during installation:

• scipy, mainly for the integration of the electronic Schrödinger equation
• pyscf for the calculation of two-electron integrals
• joblib for the parallelization of the calculation of diabatic couplings
• matplotlib for the plots produced by hortensia_latest/gui/analysis.py

Actual installation

In the program folder use the commands

$ python cysetup.py build_ext --inplace  
$ pip install .  

to first compile the Cython files and then pip-install the program.

Deinstallation

$ pip uninstall hortensia_latest  

How to use

After installation, the dynamics simulation can be started with with the command

$ hortensia --run  

Files needed to start the calculations are

• config.ini
• structure.in
• basis (atomic basis in Gaussian format)

If you wish to restart a trajectory, additional mandatory files are:

• dynamics.xyz
• velocities.dat
• tempcoef.dat
• trajpop.dat

Options

The program also has some useful functions beyond the dynamics simulation, a detailed overlook of which can be obtained by calling the help function with

$ hortensia --help