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Jaguar in the Real World. Used in national labs, i ndustrial companies, and academic institutions worldwide Application areas include pharmaceutical, chemical, biotechnology, agrochemical, petrochemical, aerospace, automotive, polymer, cosmetic, and materials research. Jaguar Capabilities.
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Jaguar in the Real World • Used in national labs, industrial companies, andacademic institutions worldwide • Application areas include pharmaceutical, chemical, biotechnology, agrochemical, petrochemical, aerospace, automotive, polymer, cosmetic, and materials research
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 • 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 theory
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 metals
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 - 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 • 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 energies
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 experiments
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 • Charge fitting, constrained to permanent moments • Permanent moments up to hexadecapoles • Polarizabilities and hyperpolarizabilities • Mulliken population • NBO analyses
Features - Vibrational Spectroscopy • IR frequencies and intensities • Thermochemical properties • zero point energies • heat capacities • entropy • enthalpy • Gibbs free energy
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 radius
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 • Workstations, servers and supercomputers • Silicon Graphics • Hewlett-Packard • DEC Alpha • IBM RS/6000 • Cray • Fujitsu • IBM PC and compatible (Linux)