WaveFunction Spartan 26
Wavefunction Spartan is a software product for molecular modeling. Versions of Wavefunction Spartan are available for SGI, IBM, HP, and DEC workstations. There is also a MacSPARTAN version for PowerMacintosh and a PCSpartan version for Windows 95/NT, and separate computational modules are available for Fujitsu and Cray supercomputers. Wavefunction Spartan features an interface for organizing distributed network computing.
The Wavefunction Spartan suite integrates molecular mechanics methods (SYBYL, MM2, and MM3); semi-empirical quantum chemistry methods (MNDO, AM1, PM3—including those for transition metals) with various models for accounting for solvation effects; non-empirical quantum chemistry methods—SSP MO LCAO, second-order Meller-Plesset perturbation theory. Built-in basis sets include STO-3G, 3-21G, 6-31G, and 6-311G, including those with polarization extensions. Calculations within the LDF framework (SVWN approximation) are possible. Calculated properties include enthalpy, entropy, free energy, dipole moments, and logP. It can perform Mulliken occupation analysis, construct natural orbitals, and calculate electrostatic charges using the fitting method. Wavefunction Spartan features advanced graphical user interface (GUI) tools and interfaces with other well-known programs, including Gaussian-94.
Product:WaveFunction Spartan 26
Lanaguage:english
Platform:Win7/WIN10
Size:1CD