Wavefunction software and books
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Aston Scientific distribute the entire range of Wavefunction software. Evaluation copies of Spartan and Titan are available from Aston Scientific on request for all supported platforms. To evaluate Spartan in your own lab for 2 weeks, please click |
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Items in red are only available in
Spartan'02 for Windows or Mac full version |
Spartan'02
for Linux and Unix |
Spartan '02 Mac (Es sential edition) Spartan '02 Mac |
Spartan'04 Win
(Essential ed) Spartan'04 Win |
Spartan student
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Graphical User Interface
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Organic builder
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Inorganic/Organometallic builder
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Polypeptide builder
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Polynucleotide builder
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Substituent builder
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Automatic transition state guesses
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Transition-state library
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| Spartan molecular database acess |
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Ligands, chelates, high-coordination
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Clipboard access
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Cambridge Database access
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Manipulation of structural models
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Geometries, volumes, areas
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Normal-mode animations
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Spreadsheets and data plots
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Molecule alignment
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Molecule centering
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| Invert chiral center |
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Import
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SDF, TGF and MOL
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| SYBL, MOL and MOL 2 |
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PDB
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MACROMODEL
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FDAT (crystal)
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Exchange, Collection (SpartanView)
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Export
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SYBL Mol and Mol 2
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PDB
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MACROMODEL
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Exchange / collection (Spartanview)
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VRML
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JPEG
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QuickTime
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BMP
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AVI
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PICT
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Tasks
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Energies
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Equilibrium geometries
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Transition-state geometries
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Vibrational frequencies
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Lowest-energy conformer
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Conformer distribution
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Energy profile
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Calculate plot IR spectra
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| Calculate plot NMR spectra |
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| Calculate plot UV/vis spectra |
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| Intrinsic reaction coordinate (IRC) |
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Properties
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Solvation energy
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LogP
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Mulliken charges
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Natural charges
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Electrostatic-fit charges
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Dipole moments
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Higher moments
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Thermodynamic properties
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QM/MM solvation energies
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| Chemical shifts |
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| Vertical excitation |
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Methods/Basis Sets
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SYBYL
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MMFF94
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MNDO, MNDO/d
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AM1
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PM3
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Hartree-Fock
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DFT (SVWN)
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DFT (BP, BLYP, EDF1)
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DFT (B3LYP)
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MP2
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LMP2
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MP3, MP4
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CCSD, CCSD(T), OD, OD(T)
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QCISD, QCISD(T)
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| QCCD, QCCD(T) |
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CIS, CIS (D)
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G2, G3
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G3(MP2)
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STO-3G
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3-21G
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6-31G*
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6-311G*
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cc-pVDZ, cc-pVTZ, cc-pVQZ
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Pseudopotentials
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Polarization functions
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Diffuse functions
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Graphical Models
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Orbital surfaces, contours, maps
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Density surfaces and contours
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Spin density surfaces, contours, maps
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Electrostatic potential
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Ionisation potential
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Texture mapped graphics
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Graphical animations
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Ribbon style displays for biopolymers
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Additional Features
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Use of symmetry
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Use of constraints, frozen atoms
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Gaussian 9x interface
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Unix Only
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Distributed computing
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Remote access
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Job queues
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The Molecular Modeling Workbook for Organic Chemistry (Full Color)
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A Laboratory Book of Computational Organic Chemistry
Wavefunction, Inc., Irvine, CA, 1996 ISBN 0-9643495-5-8 |
PC Spartan
Pro
User's Guide (Version 1.0)
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PC Spartan
Pro
Tutorial (Version 1.0)
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PC Spartan
Plus
User's Guide (Version 2.0)
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PC Spartan
Plus
Tutorial (Version 2.0)
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Spartan User's Guide (Version 5 for Unix)
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A Spartan Tutorial
(Version 5 for Unix) |
MacSpartan
Pro
/MacSpartan
Plus
(version 2.0) User's Guide
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MacSpartan
Pro
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Plus
(version 2.0) Tutorial
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A Brief Guide to Molecular Mechanics and Quantum Chemical Calcs
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Titan Tutorial and User's Guide
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Maintenance agreements and free upgrades
Commercial orders of Spartan for Unix and Spartan for Linux include one year of maintenance. Windows and Macintosh orders include 60-days of maintenance. During maintenance agreements upgrades and patches are available free of charge. Additional maintenance may be purchased beyond this term. Please use the form below to contact a Wavefunction product specialist and find out more.
Evaluate Wavefunction products or c ontact a Wavefunction specialist to receive more information
© 1998-2004 Privacy policy