Wavefunction is pleased to announce the release of Spartan’06 for Macintosh – Molecular Modeling for Intel-based Mac’s with support for OS X 10.5 (Leopard). This new suite of software is designed to provide Macintosh users with easy to use modeling tools across a wide range of computational chemistry tasks, including conformational searching, calculation of structure, energies, and properties, and quantifying 3-D molecular similarity.
Spartan’06 is the latest release of Wavefunction’s flagship Spartan line. In addition to the performance, stability, and functionality provided by more than 15 years of professional software development, the following New Features have been added.
This chapter describes functions available under the Setup menu.
Calculations is used to specify molecular mechanics calculations,
semi-empirical calculations, Hartree-Fock molecular orbital
calculations, and correlated calculations, including local density
calculations, density functional calculations, Møller-Plesset
calculations, coupled cluster calculations and quadratic configuration
interaction calculations for ground-state species, and configuration
interaction calculations, local density calculations and (time
dependent) density functional calculations for excited-state species.
Tasks include calculation of energy, equilibrium structure and
conformation, transition-state structure and constructing energy
profiles, although not all tasks are available for some methods. A
wide variety of all-electron Gaussian basis sets are supported for
Hartree-Fock and correlated calculations as are pseudopotentials
for calculations on molecules incorporating heavy elements. Also
provided are a number of thermochemical recipes, including G3 and
G3(MP2), as well as a new (and more economical) parameterized
scheme. Calculations also requests IR, NMR and UV/visible spectra,
and calculation and printing of a variety of molecular properties.
Finally, Calculations identifies libraries and specifies conditions for
identifying similar molecules, based either on molecular structure or
chemical functionality, as well as for identifying molecules that are
compatible with a pharmacophore.
Spartan’06 can retrieve and plot experimental IR (~ 14,000 molecules) and UV/Vis (~ 1,500) spectra from the NIST Chemistry Webbook.
Vertical excitation spectra based using either CIS/CIS(D) or Time Dependent DFT models is provided.
Click here for itemized New Feature List (pdf file)
|Graphical User Interface Features: (RED items not available in Spartan’06 Essential)|
|Substituent Builder for construction of substituted molecules / virtual libraries|
|Assignment of Chemical Function Descriptors|
|Experimental IR and UV/vis spectra available from NIST (on-line) database|