Spartan 14 is now available for Windows.
Spartan'14 delivers a performance boost and many new features whilst maintaining Spartan's unrivalled ease of use. Spartan facilitates a wide range of computational chemistry tasks, including conformational searching, calculation of structure, energies, calculated spectra and properties, and quantifying 3-D molecular similarity.
New Features and Enhancements in Spartan 14
Please view the Spartan 14 brochure and Pricing(PDF) for new Features.
Other Spartan 14 Features
- Improved Performance - Spartan'14 will support the new I7 chipset from Intel, in practice this will extend the parallel function to 8-shared memory cores, significantly improving Spartan Parallel functionality.
- Energy Orbital diagram display
- Hydride potential surface for exploring nucleophilic selectivity
- Extension of T1 thermochemical recipe to silicon and phosphorous
- Surface clipping feature allows visualization inside calculated graphical models
- Improved database structure and reaction search options
- Improved infrared spectral searching capability
- Tutorials, problems, and Wikipedia accessible from inside Spartan
- Extended molecular and atomic properties and QSAR descriptors
- Calculation and display of Raman spectra
- NMR spectra display options include DEPT, HSQC, and HMBC
- Improved NMR 13C chemical shift accuracy
- Data mining, statistical analysis and plotting
- Access to Spartan Spectra and Properties Database of IR and NMR spectra, molecular and atomic properties and QSAR descriptors
- Tab-based visualization option for multiple open files; Toolbar customization for icons
- Parallel implementation of HF and DFT frequencies and of RI-MP2 method
- Full 64 bit implementation
Spartan 10 Tasks
Calculate strain energy, total energy and heat of formation; Determine gas-phase equilibrium and transition-state geometries; Determine equilibrium and transition-state geometries in the presence of solvent (HF & DFT only); Identify lowest-energy conformation; Establish conformer distributions and estimate Botlzmann distributions; Build libraries of diverse conformers and use for similarity analysis; Scan geometrical coordinates and generate reaction sequences; Calculate reaction and activation energies; Calculate IR, Raman, UV/vis, and NMR spectra (IR and UV/vis from NIST Chemistry WebBook, NMR from European Bioinformatics Institute. Freely accessible); Match calculated and experimental IR spectra; Estimate NMR spectra for flexible molecules; Mine databases of calculated molecular atomic and reaction properties
Properies and QSAR Descriptors
Mulliken, natural, and electrostatic-fit charges; Dipole and higher moments, polarizabilities and hyperpolarizabilities; Enthalpies, entropies and free energies; Aqueous solvation energies from SM5.4, SM8, and SS(V)PE; HOMO, LUMO and SOMO energies; Areas, polar surface areas and volumes based on space-filling models; Areas, accessible areas, polar areas, and volumes based on wavefunction; Min/max of electrostatic potential and min of local ionization potential; Number of conformers and number of tautomers; Empirical NMR HH coupling constants
Molecular Mechanics. SYBYL, MMFF94, MMFFaq; Semi-Empirical. MNDO, AM1, RM1, PM3 (including transition metal parameters), PM6; Hartree-Fock molecular orbital theory; Density Functional Theory. Standard functionals: BP, BLYP, B3LYP, EDF1, EDF2, M06, wB97X-D; Exchange Functionals. HF, Slater-Dirac, Becke88, Gill96, GG99, B(EDF1), PW91; Correlation Functionals. VWN, LYP, PW91, P86, PZ81, PBE; Hybrid Functionals. B3PW91, B3LYP, B3LYP5, EDF1, EDF2, BMK, M05, M05-2X, M06, M06-L, M06-2X, M06-HF, wB97, wB97X, and wB97X-D; Custom functionals may be formulated; Moller Plesset. MP2, MP3, MP4, and RI-MP2; Advanced correlated methods. CCSD, CCSD(T), OD, OD(T), QCCD, VOD, and VQCCD; Excited-state methods. CIS, CIS(D), RI-CIS(D), QCIS(D), QCISD(T) and TDDFT; Thermochemical Recipes. T1, G2, G3, G3(MP2); Basis Sets include STO-3G, 3-21G, 6-31G*, 6-311G*, cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z; with additional polarization/diffuse functions; Dual basis sets; pseudopotentials for heavy atoms; several additional basis sets are available as well as the ability to import custom basis sets
Build organic, inorganic, and organometallic molecules, peptides and nucleotides; Build in 2D with seamless link to ChemDraw (must be licensed from CambridgeSoft), build libraries of substituted molecules; Display and query molecules using a variety of model styles; Display dipole vector, hydrogen bonds, points and planes; Display and customize chemical functional descriptors; Align molecules using structure or chemical function descriptors; Align molecules to pharmacophores; Generate transition states from an extensive reaction library; Generate and display molecular orbitals, electron densities, spin densities electrostatic potentials, local ionization potentials, electrostatic potential maps, hydride potential maps, orbital maps, and local ionization potential maps; Display electron density based on % enclosure; Display solvent accessible regions on surfaces and property maps; Calculate reaction energies with integrated reaction energy calculator; Organize data in spreadsheets, perform regression analysis and make 2D or 3D plots; Embed external files such MS Word, PowerPoint, Excel and Adobe PDF files in Spartan files; Plot calculated and experimental IR, Raman, and UV/vis spectra; Plot 1D (proton, carbon, DEPT) and 2D (COSY, HSQC, HMBC) NMR spectra;
Spartan Molecular Database. Structures, energies and properties for ~150k molecules obtained from up to 10 quantum chemical models, searchable by substructure and name; IR spectra of ~30k molecules searchable by spectra; diverse conformers for ~300k molecules obtained from MMFF molecular mechanics for use in similarity analysis. (Subset of 5,000 molecules included with Spartan. Full database included with Spartan maintenance)
Spartan Reaction Database. Transition states for ~1,500 reactions searchable by combination of substructure and reaction arrows (included with Spartan)
Automatic processing of groups of molecules; Full and automatic use of molecular symmetry; Cartesian optimization subject to constraints and/or frozen atoms; Automatic tautomer indicator and generation of list of tautomers; Use NOEs for conformational searching; Import experimental IR, Raman, and NMR spectra in JCAMP format; Import from SMILES, CDX, CIF, SKC, SDF, TGF, XYZ, Macromodel, PDB, SYBYL MOL and MOL2; Export as SMILES, Macromodel, XYZ, PDB, MOL and (MOL2 & SDF) multi-molecule formats; Structure retrieval from the Cambridge Structural Database4 and Protein Data Bank (Protein Data Bank is a freely-acessible on-line resource of biological macromolecules); Extraction of ligands and binding sites from protein (PDB format) files; Remote submission to external Linux cluster/server resource; Optional multi-core parallel version for Hartree-Fock, DFT, and RI-MP2 calculation;