Jaguar in the Real World

1. 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

2. 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

3. 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

4. Jaguar Means Speed and Power

5. Jaguar 4.0

6. 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

7. 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

8. Wavefunctions - DFT

9. 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”

10. 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

11. 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

12. 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

13. Features - Molecular Properties • Charge fitting, constrained to permanent moments • Permanent moments up to hexadecapoles • Polarizabilities and hyperpolarizabilities • Mulliken population • NBO analyses

14. Features - Vibrational Spectroscopy • IR frequencies and intensities • Thermochemical properties • zero point energies • heat capacities • entropy • enthalpy • Gibbs free energy

15. 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

16. 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

17. Supported Platforms • Workstations, servers and supercomputers • Silicon Graphics • Hewlett-Packard • DEC Alpha • IBM RS/6000 • Cray • Fujitsu • IBM PC and compatible (Linux)