XMOLECULE is a tool for ab-initio molecular electronic structure calculation.
It has the capabilities to describe molecular aspects of various x-ray-related processes in an efficient way.
Many aspects are strongly built upon atomic electronic structure calculations provided by XATOM.
XMOLECULE describes the electronic structure either based on numerical atomic orbitals (NAO) or gaussian type orbitals (GTO).
NAOs are generated from XATOM, whereas GTO basis sets are provided through available basis set libraries.
The employed electronic structure model is based on the Hartree-Fock or Hartree-Fock-Slater method.
Basic x-ray-related transitions such as Auger-Meitner decay, photoabsorption, and x-ray fluorescence can be calculated.
For a convenient incorporation of XMOLECULE into ab-initio molecular dynamics (MD) simulations, XMOLECULE provides a python interface that can easily be integrated into MD software. An example for such an intergration is provided through the chemical dynamics toolkit (CDTK) that is also shipped with XRAYPAC.
Further details and installation instructions are found in the XMOLECULE user manual and
XMOLECULE developer's manual
Credits
The following people have contributed to the development of XMOLECULE:
Yajiang Hao
Sang-Kil Son
Ludger Inhester
Kota Hanasaki
Caroline Arnold
Khadijeh Khalili
Arturo Sopena
Robin Santra
CDTK: A modular system for chemical dynamics applications and more
The chemical dynamics toolkit (CDTK) is a molecular-dynamics and surface-hopping software for ab-initio molecular dynamics with forces calculated on the fly. It integrates the capabilities from XMOLECULE.
Further details and installation instructions are found in the CDTK manual
Credits
The following people have contributed to the development of CDTK:
