Wavefunction Spartan 08

Wavefunction Spartan is a software product for molecular modeling. Wavefunction Spartan versions are available for SGI, IBM, HP and DEC workstations. There is also a version of MacSPARTAN for PowerMacintosh and PCSpartan for Windows 95/NT, and individual compute modules are available in Fujitsu and Cray supercomputer versions. Wavefunction Spartan has an interface for organizing distributed network computing. Wavefunction Spartan integrates molecular mechanics methods (SYBYL, MM2 and MM3); semi-empirical methods of quantum chemistry (MNDO, AM1, PM3, including for transition elements) with various models for taking into account solvation effects; ab initio methods of quantum chemistry - SSP MO LCAO, second-order Meller-Plesset perturbation theory. There are built-in bases STO-3G, 3-21G, 6-31G and 6-311G, incl. with polarization extensions. Calculations within LDF are possible (ex.