Vibronic Coupling Maker is a piece of code developped by Julien Eng, currently a PDRA in the Penfold Group at Newcastle University.
VCMaker aims at extracting all the parameters needed to build a Linear Vibronic Coupling Hamiltonian from ab initio calculations. The first version of VCMaker will allow to:
- Extract the intrastate vibronic coupling from the Cartesian energy gradient projected onto the normal modes.
- Extract the intrastate vibronic coupling from displaced geometries.
- Extract the interstate vibronic coupling from Franck-Condon Hessian calculations.
- Generate geometry scans alone dimensionless normal coordinates (DNC).
- Generate Quantics friendly outputs.
VCMaker is written in Fortran and aims at being easily used with any ab initio softwares. The ultimate goal is to bridge the gap between ab initio quantum chemistry softwares and quantum dynamics programs by allowing an easy set up of the diabatic Hamiltonian!
Follow VCMaker on twitter/X for the latest updates: @VCMaker_je
What does the VCMaker logo represent?
The logo represents a Bretzel (can also be spelled Pretzel), a traditional pastry from Alsace (the easternmost region of France) and Germany. Really, you should try it ! Its entangled structure contains the letters V, C and M of VCMaker. Can you spot them ?! The red on white colours are the traditional colour of the Alsace region shown on the "Rot un Wiss" flag.