WaveFunction Spartan 10 v1.1.0

SpartanModel is an "Electronic Model Kit". Making use of computer technology, SpartanModel replaces the "plastic models" used by past generations of organic chemistry students, and extends the utility of molecular models in chemistry education. Spartan Student Edition is a serious molecular modeling package for teaching, and learning, chemistry. Combining Spartan's easy-to-use graphical interface with a targeted set of computational engines, the Student Edition provides fundamental molecular modeling utilities supporting the Organic Chemistry curriculum.

Spartan Essential Edition includes a full range of molecular mechanics and quantum chemical methods, up through and including Hartree-Fock Ab Initio methods, behind the cutting-edge Spartan GUI, putting powerful calculations at your fingertips. This version of Spartan is most commonly used in academic computer labs. Spartan is the most sophisticated version offered. The latest Spartan'10 release offers offers all features and methods included in the Spartan Essential Edition, and in collaboration with Q-Chem, provides a full range of post-Hartree-Fock methods including Density Functional, Moller Plesset, Theremochemistry recipes (including the new T1 procedure), and an assortment of Advanced Correlated approaches. Spartan'10 is the dominant version used in academic, government, and commercial research.

Spartan'10 is now available for Windows, Macintosh, and Linux. With increased computational power and performance, improved NMR chemical shift accuracy, and new data mining and analysis features, Spartan'10 puts even more "Chemistry at Your Fingertips".

With unsurpassed visualization & a library of well documented computational models accessed from in a single user-friendly interface, Spartan delivers the full power of molecular modeling to chemists everywhere. Conformational analysis, chemical reactions, spectral analysis, & a host atomic and molecular properties are provided from state-of-the-art chemistry software for your laptop, desktop, and high performance computer.

Spartan'10 is the latest release of Wavefunction's flagship Spartan line. In addition to the performance, stability, and functionality provided by 20 years of professional software development, the following New Features have been added.

New Graphical User Interface Features:
Tab-based visualization option for multiple open documents
Tool-bar customization options for display of user-specified icons
Orbital Energy Diagram provides display of occupied and unoccupied molecular orbitals, accessible from a single and convenient energy diagram table
Refined Surfaces Dialogue, with a new menu for most commonly used graphical models
Surface Clipping feature accessed via Surface Properties Dialogue allows for visualization inside calculated graphical models
Calculation of Selected Area feature for composite maps accessed via the Surface Propertied Dialogue
QSAR and Thermodynamic properties available in the Molecule Properties Dialogue
Access to the Spartan Spectra and Propertied Database (SSPD) including IR and NMR spectra, molecular and atomic properties, and QSAR descriptors
NMR Spectra Display now includes DEPT, HSQC, and HMBC
Datamining, Statistical Analysis, and Plotting features available for the Spartan Molecular Database (SMD) and Spartan Spectra and Propertied Database (SSPD)
Formula Editor Dialogue allows user to easily specify custom queries of the Spartan Molecular Database (SMD) and Spartan Spectra and Propertied Database (SSPD)
Automatic Name Search of Wikipedia available from the Database Preview Dialogue

New Computational Enhancements:
Calculation of Raman frequencies and intensities, Display of Raman Spectra for Hartree-Fock and DFT models
Correction scheme for calculated NMR chemical shifts (EDF2 model) provides accuracy to ~ 1.7-1.8 ppm
The T1 thermochemical recipe has been extended to incorporate molecules containing silicon and phosphorous
Gradients have been implemented for RI-CIS(D) allowing for equilibrium geometries of excited states
Vibrational frequencies have been parallelized for Hartree-Fock and DFT (parallel version only)
Raman spectra can be calculated for Hartree-Fock and DFT
Full 64-bit implementation has been completed and is available for Windows and Linux