# Project: ParallelCarParrinello # Jan Hamaekers # Frederik Heber # 2005 # # File: README Electronic Structure PACKage Is a collection of mathematical-physical programs to calculate via various ab-initio methods such as density functional theory or Hartree-Fock electronic(-magnetic) properties including the molecular (Car&Parrinello) dynamics of a many electron system. Especially, the linear response of the system to a external magnetic field in a perturbation approach in terms of susceptibility and chemical shielding is implemented via the Density Functional Perturbation Theory. It was developed mainly by Jan Hamaekers (pcp) with additional code by Frederik Heber (dfpt part in pcp) and also Ralf Wildenhuis (Gauss) at the Institute for Numerical Simulation at the University of Bonn[1]. INSTALLATION NOTES ================== In general gcc or alike is needed to compile the sources, for more specific demands see the README files in the sub directory of each package part. LINKS ===== [1] http://www.ins.uni-bonn.de/