Spartan Software
About
Spartan has been designed to address the ever increasing role that calculations play in chemistry and related fields. It represents a continuing collaboration between Wavefunction, Inc., and Q-Chem, Inc. Q-Chem codes supplement and extend the traditional strengths of Spartan as an easy to learn and use tool for molecular mechanics and quantum chemical calculations. Spartan is intended to be utilized by chemists, not only computational chemists who are already familiar with the capabilities of molecular mechanics Introduction and quantum chemical calculations, but also experimental chemists who may have little or no prior experience, but who want to use calculations much in the same way as experimental techniques such as NMR spectroscopy.
Feature
Some features of Spartan Software include:
- Spartan comprises a series of independent modules tightly connected via a highly functional, but simple and uncluttered graphical user interface. It has been designed not only to greatly reduce the drudgery and possibility for human error associated with the preparation of input, but also to guide the interpretation of output.
- Spartan’s interface provides the gateway to a range of modern computational methods, including molecular mechanics models, semiempirical and Hartree-Fock molecular orbital models, and a variety of correlated models including density functional and Møller-Plesset models as well as higher-order models such as CCSD(T).
- provides access to several common spectral quantities, in particular infrared spectra (molecular mechanics, semi-empirical, Hartree-Fock, density functional and MP2 models), Raman spectra (Hartree-Fock and density functional models), NMR spectra (HartreeFock and density functional models) and UV/visible spectra (CIS, CIS(D) and time dependent density functional models).
- provides tools to quantify both the similarity of molecular structures and of chemical environments characteristic of these structures.
- provides a variety of graphical tools to assist in interpreting the results of calculations as well as similarity analyses. These include structure models, and also molecular orbitals, electron and spin densities, local ionization potentials and electrostatic potentials that can be displayed as surfaces, slices and property maps.
- accesses three different databases of information obtained from quantum chemical calculations on stable molecules.
- It contains structures, energies and a more extensive selection of atomic and molecular properties for ≈275,000 molecules. The entries include both IR and NMR spectra as well as the wave function.
- Define transition states using reaction arrows in 2D.
- Fuse rings when 3D building.
- Display user-defined annotations.
Download
Spartan Software is released as a free software. The current version for Windows and Linux and Mac OS operating systems can be downloaded form this link.
Citation
The preferred way to cite Spartan Software is:
- Except for molecular mechanics and semi-empirical models, the calculation methods used in Spartan have been documented in: Y. Shao, L.F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S.T. Brown,Phys. Chem. Chem. Phys., 8, 3172 (2006).