CRYSTAL The CRYSTAL program permits the calculation of wave-function and properties of crystalline systems, using a Hartree-Fock Linear-Combination-of-Atomic-Orbitals (HF-LCAO) approximation. In a number of cases it may represent an attractive alternative to Density Functional Plane-Wave, LAPW or LMTO schemes, whose use is more customary in solid state physics. For example, it can deal with systems periodic in 0 (molecules), 1 (polymers), 2 (slabs), and 3 dimensions (crystals), at a common level of accuracy, and is able to compute HF energies and first order density matrices, and a number of properties there from. Useful information on the distribution of one-electron levels is also obtained.

Current Version:   CRYSTAL98 License Type:   Not Free

Home Site: http://www.dl.ac.uk/TCS/Software/CRYSTAL/ Source Code Availability:   Yes Available Binary Packages: Debian Package:   No RedHat RPM Package:   No Other Packages:   No Targeted Platforms: Known to work on Linux, NT, DEC, SUN, IBM SP2, and more. Software/Hardware Requirements: PVM for parallel version

Other Links: http://www.ch.unito.it/ifm/teorica/crystal.html Mailing Lists/USENET News Groups: None User Comments: None See A Screen Shot? (Not Yet)

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