Changes in README [01a547d:c88cde]

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• README (modified) (1 diff)

README

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-# Project: Molecuilder
+# Project: ParallelCarParrinello
+# Jan Hamaekers
+# Frederik Heber
+# 2005
 #
-# heber@ins.uni-bonn.de
+# File: README
 
-        Molecuilder
+        Electronic Structure PACKage
 
-... is a tool that started as a mean to edit pcp configuration files (adding/remvoing groups of atoms, measuring bond lengths and so forth) and has grown into the many-body fragmentation test base of a new method coined BOSSANOVA (Bond Order diSSection in an ANOVA (ANalysis Of VAriance) -like fashion). It spills out configuration files for each fragment and includes joining and analyzing programs, to put together the partial energies and forces of each fragment to the total energy and forces. It allows for a complete Born-Oppenheimer molecular dynamics run.
+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
 ==================
 
-The following packages are needed
-* GCC or alike
-* GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
-* Boost 1.4 or newer
+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/