Welcome to the CRYSCOR Webpage
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.
- LMP2 energy.
- Properties at the orbital unrelaxed LMP2 level.
- Overview: CRYSCOR09 Brochure (4.82 MB).
- For any kind of question feel free to contact us through the following email-address: