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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:

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

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