logging in or signing up jaguar Miguel Download Post to : URL : Related Presentations : Share Add to Flag Embed Email Send to Blogs and Networks Add to Channel Uploaded from authorPOINTLite Insert YouTube videos in PowerPont slides with aS Desktop Copy embed code: (To copy code, click on the text box) Embed: URL: Thumbnail: WordPress Embed Customize Embed The presentation is successfully added In Your Favorites. Views: 686 Category: Entertainment License: All Rights Reserved Like it (0) Dislike it (0) Added: November 20, 2007 This Presentation is Public Favorites: 0 Presentation Description No description available. Comments Posting comment... Premium member Presentation Transcript Jaguar in the Real World: Jaguar in the Real World Used in national labs, industrial companies, and academic institutions worldwide Application areas include pharmaceutical, chemical, biotechnology, agrochemical, petrochemical, aerospace, automotive, polymer, cosmetic, and materials researchJaguar Capabilities: Jaguar Capabilities Gas-phase or in solution Closed or open shell Minimum-energy structure or transition state HF, DFT, GVB, GVB-RCI, LMP2, GVB-LMP2 Molecular properties Vibrational spectra Thermochemical properties Jaguar Means Speed and Power: Jaguar Means Speed and Power Each calculation is done faster with Jaguar In the same amount of time, Jaguar can perform many more calculations Jaguar can handle much larger real-world molecular systems Jaguar can employ higher levels of theoryJaguar Means Speed and Power: Jaguar Means Speed and PowerJaguar 4.0: Jaguar 4.0What’s New in Jaguar 4.0: What’s New in Jaguar 4.0 Parallel version of Jaguar Unrestricted Hartree-Fock (UHF) Unrestricted Density Functional Theory (UDFT) Analytic second derivatives for basis sets containing effective core potentials Improved algorithms for initial guess wavefunction for transition metalsInput / Output: Input / Output Cartesian, Z-matrix, or mixed input geometry Inclusion of “dummy atoms” Accepts most common file formats as input Output common file formats Output plot files for visualization Flexible visualization of molecular structure Direct interface with Cerius2 Wavefunctions - DFT: Wavefunctions - DFTWavefunctions - LMP2: Wavefunctions - LMP2 Second order Møller-Plesset perturbation theory Localized MP2 proposed by Pulay and Sæbo Reduction in BSSE Ability to apply perturbation to only portions of a molecule - “local local MP2”Wavefunctions - GVB: Wavefunctions - GVB GVB, GVB-RCI, GVB-DFT Proper treatment of spin couplings in metals Accurate description of bond breakage into open shell fragments Automatic initial guess wavefunction New method GVB-LMP2 gives chemical accuracy for relative conformational energiesWavefunctions - GVB-LMP2: Wavefunctions - GVB-LMP2 Most cost-effective MCSCF method GVB serves as multiconfigurational reference wavefunction LMP2 provides the perturbative correlation Mean deviation of less than 0.2 kcal/mole for relative conformational energies as compared against experimentsFeatures - Geometry Optimization: Features - Geometry Optimization Minimum energy structures Transition state structures - search for transition states based on reactants and products Potential energy surface scans Gas phase or in solution Constraints of internal coordinates Frozen Cartesian coordinates Features - Molecular Properties: Features - Molecular Properties Charge fitting, constrained to permanent moments Permanent moments up to hexadecapoles Polarizabilities and hyperpolarizabilities Mulliken population NBO analysesFeatures - Vibrational Spectroscopy: Features - Vibrational Spectroscopy IR frequencies and intensities Thermochemical properties zero point energies heat capacities entropy enthalpy Gibbs free energy Solvation: Solvation SCRF model using realistic size and shape of the dielectric cavity Wide range of solvents, polar and non-polar User can specify solvent dielectric constant probe radiusBasis Sets: Basis Sets Full range of basis sets, including f functions Polarization functions Diffuse functions Basis sets for transition metals using effective core potentials (ECP) Different basis functions for specific atoms Counterpoise calculation to estimate BSSE Supported Platforms : Supported Platforms Workstations, servers and supercomputers Silicon Graphics Hewlett-Packard DEC Alpha IBM RS/6000 Cray Fujitsu IBM PC and compatible (Linux) You do not have the permission to view this presentation. In order to view it, please contact the author of the presentation.
jaguar Miguel Download Post to : URL : Related Presentations : Share Add to Flag Embed Email Send to Blogs and Networks Add to Channel Uploaded from authorPOINTLite Insert YouTube videos in PowerPont slides with aS Desktop Copy embed code: (To copy code, click on the text box) Embed: URL: Thumbnail: WordPress Embed Customize Embed The presentation is successfully added In Your Favorites. Views: 686 Category: Entertainment License: All Rights Reserved Like it (0) Dislike it (0) Added: November 20, 2007 This Presentation is Public Favorites: 0 Presentation Description No description available. Comments Posting comment... Premium member Presentation Transcript Jaguar in the Real World: Jaguar in the Real World Used in national labs, industrial companies, and academic institutions worldwide Application areas include pharmaceutical, chemical, biotechnology, agrochemical, petrochemical, aerospace, automotive, polymer, cosmetic, and materials researchJaguar Capabilities: Jaguar Capabilities Gas-phase or in solution Closed or open shell Minimum-energy structure or transition state HF, DFT, GVB, GVB-RCI, LMP2, GVB-LMP2 Molecular properties Vibrational spectra Thermochemical properties Jaguar Means Speed and Power: Jaguar Means Speed and Power Each calculation is done faster with Jaguar In the same amount of time, Jaguar can perform many more calculations Jaguar can handle much larger real-world molecular systems Jaguar can employ higher levels of theoryJaguar Means Speed and Power: Jaguar Means Speed and PowerJaguar 4.0: Jaguar 4.0What’s New in Jaguar 4.0: What’s New in Jaguar 4.0 Parallel version of Jaguar Unrestricted Hartree-Fock (UHF) Unrestricted Density Functional Theory (UDFT) Analytic second derivatives for basis sets containing effective core potentials Improved algorithms for initial guess wavefunction for transition metalsInput / Output: Input / Output Cartesian, Z-matrix, or mixed input geometry Inclusion of “dummy atoms” Accepts most common file formats as input Output common file formats Output plot files for visualization Flexible visualization of molecular structure Direct interface with Cerius2 Wavefunctions - DFT: Wavefunctions - DFTWavefunctions - LMP2: Wavefunctions - LMP2 Second order Møller-Plesset perturbation theory Localized MP2 proposed by Pulay and Sæbo Reduction in BSSE Ability to apply perturbation to only portions of a molecule - “local local MP2”Wavefunctions - GVB: Wavefunctions - GVB GVB, GVB-RCI, GVB-DFT Proper treatment of spin couplings in metals Accurate description of bond breakage into open shell fragments Automatic initial guess wavefunction New method GVB-LMP2 gives chemical accuracy for relative conformational energiesWavefunctions - GVB-LMP2: Wavefunctions - GVB-LMP2 Most cost-effective MCSCF method GVB serves as multiconfigurational reference wavefunction LMP2 provides the perturbative correlation Mean deviation of less than 0.2 kcal/mole for relative conformational energies as compared against experimentsFeatures - Geometry Optimization: Features - Geometry Optimization Minimum energy structures Transition state structures - search for transition states based on reactants and products Potential energy surface scans Gas phase or in solution Constraints of internal coordinates Frozen Cartesian coordinates Features - Molecular Properties: Features - Molecular Properties Charge fitting, constrained to permanent moments Permanent moments up to hexadecapoles Polarizabilities and hyperpolarizabilities Mulliken population NBO analysesFeatures - Vibrational Spectroscopy: Features - Vibrational Spectroscopy IR frequencies and intensities Thermochemical properties zero point energies heat capacities entropy enthalpy Gibbs free energy Solvation: Solvation SCRF model using realistic size and shape of the dielectric cavity Wide range of solvents, polar and non-polar User can specify solvent dielectric constant probe radiusBasis Sets: Basis Sets Full range of basis sets, including f functions Polarization functions Diffuse functions Basis sets for transition metals using effective core potentials (ECP) Different basis functions for specific atoms Counterpoise calculation to estimate BSSE Supported Platforms : Supported Platforms Workstations, servers and supercomputers Silicon Graphics Hewlett-Packard DEC Alpha IBM RS/6000 Cray Fujitsu IBM PC and compatible (Linux)