ERKALE
About ERKALE
ERKALE is a quantum chemistry program used to solve the electronic structure of atoms, molecules and molecular clusters. The main use of ERKALE is the computation of x-ray properties, such as ground-state electron momentum densities and Compton profiles, and core (x-ray absorption and x-ray Raman scattering) and valence electron excitation spectra of atoms and molecules.
- (DFT, HF, TDDFT[Casida]): Compton, XANES (TP approx), XRS (TP), XPS (TP)
Website: https://code.google.com/p/erkale/
Latest version: SVN (checkout the latest revision)
Documentation
All documentation can be found in the Documentation section of the ERKALE website. A list of functionals is also available. Help files, installation notes, user guides, and additional information is available there. Additional notes will be found here.
Compiling and Installing ERKALE
Platforms
- CSC: ?
- Korundi: ?
- Alcyone: OK
- Local workstations: OK
Source Code Access
Full source code is available on the ERKALE website in the Linux, from source section.