Jaguar in the Real World Used in national labs, industrial companies, and academic institutions worldwide Application areas include pharmaceutical, chemical,

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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 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

Jaguar Means Speed and Power

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 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 Cerius 2

Wavefunctions - DFT

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)