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  SPARTAN 04 from Wavefunction

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Spartan is an investigative laboratory tool that helps focus the power of molecular mechanics and quantum chemical methods on your chemical research. With state-of-the-art visualization and sophisticated computational algorithms, Spartan provides pharmaceutical and biotechnology organizations with key data supporting target identification and validation, lead selection and optimization, and process development.

A set of intuitive builders and import/export options enable the construction and analysis of almost any chemical system. Highly accurate computational models elicit molecular properties supporting research in petrochemistry, material chemistry, and fine chemical industries.

Our graphical interface is so easy to use that Spartan has become one of the leading chemical education molecular modeling tools. Wavefunction products are used in hundreds of chemistry teaching labs, and at thousands of academic institutions world-wide.

 

F E A T U R E S

Graphical User Interface

  • Builders for organic, inorganic and organometallic molecules, polypeptides and polynucleotides
  • Automatic generation of transition states from extensive reaction library
  • Spreadsheets for data presentation and analysis
  • 2D and 3D plots from tabulated data
  • Display and query of 3D structure models
  • Display of hydrogen bonds
  • Display of molecular orbitals, electron densities, spin densities, electrostatic potentials and local ionization potentials as isosurfaces, contour plots and property maps
  • Import/export of SYBYL MOL and MOL2, PDB, MacroModel and Exchange and Collection files
  • Export of Bitmap, AVI, JPEG and PNG files
  • Import/export of SDF, TGF, MOL files (2D)

 

Methods

  • SYBYL and MMFF94 molecular mechanics
  • MNDO, MNDO/d, AM1 and PM3 semi-empirical molecular orbital, including PM3 parameters for transition metals
  • Hartree-Fock molecular orbital
  • local, BP, BLYP, EDF1 and B3LYP density functional
  • MP2, MP3, MP4 and LMP2
  • CCSD, CCSD(T), OD, OD(T), QCISD, QCISD(T), QCCD, QCCD(T)
  • G2, G3 and G3 (MP2)
  • CIS, CIS(D) and TDFT for excited states
  • STO-3G, 3-21G, 6-31G*, 6-311G*, cc-pVDZ, cc-pVTZ and cc-pVQZ all-electron basis sets with additional polarization and/or diffuse functions
  • Pseudopotentials for molecules with heavy elements

 

Additional Features

  • Automatic processing of groups of molecules
  • Cartesian optimization subject to constraints and/ or fixed atoms
  • Use of NOEs in conformational searching
  • Full and automatic use of symmetry
  • Database of 50,000 organic structures at HF/ 3-21G, HF/6-31G*, EDF1/6-31G*, B3LYP/ 6-31G* and MP2/6-31G* models

Tasks

  • Determine equilibrium geometries
  • Determine transition-state geometries
  • Identify lowest-energy conformers กค Establish conformer distributions
  • Align molecules กค Scan geometrical coordinates
  • Generate reaction sequences
  • Generate and follow intrinsic reaction coordinates
  • Calculate reaction and activation energies
  • Identify and generate tautomers
  • Calculate and plot infrared spectra
  • Calculate and plot NMR spectra
  • Calculate UV/vis excitation energies
  • Replace from/search Spartan Molecular Database
  • Search Cambridge Structural Database

Properties

  • Mulliken, electrostatic-fit and natural charges
  • Dipole and higher moments, polarizabilities and hyperpolarizabilities (semi-empirical only)
  • Enthalpies, entropies and free energies
  • Aqueous solvation energies by SM5.4 model
  • Solvation energies and solvent corrected properties by QM/MM procedure
  • NMR chemical shifts (Hartree-Fock only)
  • UV/vis from CIS and TDFT models