source: README@ 0d111b

Last change on this file since 0d111b was a0bcf1, checked in by Frederik Heber <heber@…>, 17 years ago

-initial commit
-Minimum set of files needed from ESPACK SVN repository
-Switch to three tantamount package parts instead of all relating to pcp (as at some time Ralf's might find inclusion as well)

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1# Project: ParallelCarParrinello
2# Jan Hamaekers
3# Frederik Heber
4# 2005
5#
6# File: README
7
8 Electronic Structure PACKage
9
10Is a collection of mathematical-physical programs to calculate via various ab-initio methods
11such as density functional theory or Hartree-Fock electronic(-magnetic) properties including
12the molecular (Car&Parrinello) dynamics of a many electron system. Especially, the linear
13response of the system to a external magnetic field in a perturbation approach in terms of
14susceptibility and chemical shielding is implemented via the Density Functional Perturbation
15Theory. It was developed mainly by Jan Hamaekers (pcp) with additional code by Frederik Heber
16(dfpt part in pcp) and also Ralf Wildenhuis (Gauss) at the Institute for Numerical Simulation
17at the University of Bonn[1].
18
19
20
21INSTALLATION NOTES
22==================
23
24In 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.
25
26LINKS
27=====
28[1] http://www.ins.uni-bonn.de/
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