CRYSCOR extension for Unix/Linux/Intel Mac OS X (CRYSTAL14 only)

CRYSCOR extension for Unix/Linux/Intel Mac OS X (CRYSTAL14 only)
€1.000,00
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Overview

Note that CRYSCOR09 is available as an additional license to CRYSTAL14. Not available for CRYSTAL17.

CRYSCOR is a program performing electronic structure calculations for 1D-, 2D- and 3D-periodic non-conducting systems at the correlated level (presently local second order Møller-Plesset Perturbation Theory - LMP2).

  • It uses the Hartree-Fock solution provided by the periodic LCAO-code CRYSTAL.
  • The local correlation scheme is similiar to that applied in the corresponding molecular techniques, e.g. in the MOLPRO package.
  • Two-Electron integrals are efficiently calculated using the density fitting technique (for the close-by pair distributions) and the multipole approximation (for the distant pairs).
  • The Dual Basis set scheme allows for an expansion of the virtual space with respect to that used in the reference HF calculation.


Precompiled serial executables are available for Unix/Linux/MacOSX platforms