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