Chemoffice Ultra 04 Ultimate Drawing, Modeling & Information Suite

Spartan ´02
Spartan´02 is your complete molecular modeling environment. A full range
of modern molecular mechanics and quantum chemical models tuned for
high performance on Intel and AMD based PCs and driven by an incredibly
powerful but user-friendly graphical interface.
Spartan'02 has a single, fully-featured GUI that many consider to be the best
in the business. In very little time, you can build and manipulate molecules,
run molecular mechanics and quantum chemical calculations, display your
results in graphical form and address your chemistry.The GUI provides tautomer
identification, biopolymer models, 2D plots from spreadsheets,
nucleotide builder, visualization of ionization potential surface, and animations.
Spartan'02 provides a wide range of computational methods in order
to address the needs of educators, bench chemists, and professional molecular
modelers.All methods are easily accessed via Spartan's seamless graphical
interface, putting real computational power just a few clicks away.
Tasks performed by Spartan'02 for Windows:
• Energy: Determine total energy (Hartree-Fock, density functional,
Møller-Plesset, advanced correlated), heat of formation (semi-empirical)
or strain energy (molecular mechanics).
• Equlibrium Geometry: Determine equilibrium geometry.
• Transition State Geometry: Determine transition-state geometry.
• Frequency and Intensity: Calculate normal-mode vibrational
frequencies and intensities. Useful not only for calculation of vibrational
spectra but also to establish whether or not a geometry corresponds to
Gaussian03 and GaussView 3.0
Gaussian 03 and GaussView 3.0 expanding the limits of
computational chemistry
Gaussian 03 is the latest in the Gaussian series of electronic structure programs.
Gaussian predicts the energies, molecular structures, and vibrational
frequencies of molecular systems, along with numerous molecular properties
derived from these basic computation types. Gaussview 3.0 is the
full-featured graphical user interface for Gaussian 03.
Investigating the Reactivity and Spectra of Large Molecules
Traditionally, proteins and other large biological molecules have been out
of the reach of electronic structure methods. However, Gaussian 03’s ONI-
OM method overcomes these limitations. ONIOM first appeared in Gaussian
98, and several significant innovations in Gaussian 03 make it applicable
to much larger molecules.
Studying Periodic Systems
Gaussian 03 expands the range of chemical systems that it can model to
periodic systems such as polymers and crystals via its periodic boundary conditions
(PBC) methods. The PBC technique models these systems as repeating
unit cells in order to determine the structure and bulk properties of the
compound.
an energy minimum or to a transition state.
• Conformation: Search conformation space to determine either lowestenergy
conformer or diverse set of low-energy conformers.
• Energy Profile: Scan one or more geometrical coordinates. Useful to
locate a transition state along a reaction coordinate and to analyze
conformational energy changes.
Some methods:
Reworked ab initio and DFT modules • Molecular mechanics (SYBYL, MMFF)
• Semi-empirical (MNDO, MNDO/d, AM1, PM3 • Hartree-Fock • Density
functional methods (local, EDF1, BP, BLYP, B3LYP) • MP2, MP3, MP4, and
LMP2 • CCSD, CCSD(T) • CIS, CIS(D) • G3, G3(MP2) •QCSD, QCSD(T) • Basis
sets: STO-3G, 3-21G, 6-31G(d), 6-31G(d,p), 6-31+G(d), 6-311G(d), 6-
311+G(d,p), cc-pVTZ • ECPs for heavy elements
Spartan 02 is available for Windows, Mac, Linux and IRIX. The Spartan
Student Edition is available for Windows only.
Planned new Features for Spartan 04 (Windows version available in summer 2003):
1. Ab initio calculation of NMR chemical shifts.
2. A QM/MM procedure specifically for the estimation of solvent effects.
3. A fast density functional module for energies and structures of small molecules.
4. A Database comprising approximately 20,000 common organic molecules. Each archive entry
will contain the name, geometry, gas-phase energy, estimated (aqueous) solvation energy,
HOMO and LUMO energies, dipole moment, electrostatic-fit atomic charges. Access will be implicit
based on structure (SMILES).
The manufactor has announced a big priceincrease for version Spartan 04.
ADDITIVE advices to buy Spartan 02 Windows/Mac and Spartan 02 Essential
Windows/Mac now with a 3-year service contract which provides a free update for
Spartan 04 as well as all other updates, bug fixes and Software Enhancements
through maintance release.
http://www.additive-net.de/spartan
Predicting Spectra
Gaussian 03 can compute a very wide range of spectra and spectroscopic
properties. These include:
•IR and Raman
• Pre-resonance Raman
• UV-Visible
• NMR
• Vibrational circular dichroism (VCD)
• Electronic circular dichroism (ECD)
• Optical rotary dispersion (ORD)
• Harmonic vibration-rotation coupling
• Anharmonic vibration and vibration-rotation coupling
• g tensors and other hyperfine spectra tensors
Modeling Solvent Effects on Reactions and Molecular Properties
Gaussian 03 offers the Polarizable Continuum Model (PCM) for modeling
system in solution.
• Excitation energies and related properties of excited states can be
calculated in the presence of a solvent.
• NMR spectra and other magnetic properties.
• Vibrational frequencies, IR and Raman spectra, and other properties
computed via analytic second derivatives of the energy.
• Polarizabilities and hyperpolarizabilities.
http://www.additive-net.de/gaussian