Schrodinger, Inc. is shipping version 3.0 of its electronic structure software package, Jaguar (formerly known as PS-GVB).

Jaguar 3.0 includes a number of performance enhancements, with especially large speedups for Density Functional Theory, and a new theoretical method, GVB-LMP2.

Supported platforms include SGI, DEC, HP, PC (Linux), IBM, and Cray.

New features in Jaguar 3.5 include:

• Property prediction automation
  • Easy scripting language for setting up complex computational experiments
  • Report-making utility for extracting data from output files
• DFT analytic frequencies
• GVB and DFT IR intensities
• SQM method for empirical scaling of vibrational frequencies
• Solvation simulations for multiple fragments
• Potential energy surface scans
  • Calculations can be done for a range of geometries, specified by one or more bonded or nonbonded internal coordinates, i.e., bond lengths, bond angles, torsional angles
• Full suite of transition state searching capabilities
  • Search algorithms use geometries of reactant and product, and/or initial guess for the transition state
  • Jaguar GUI visualizes reactant, product and transition state geometries
• Job management
  • Jaguar GUI handles single or batch jobs
• Advanced schemes for fitting ESP charges
• Local MP2 easier to use
  • Automatic delocalization for transition states
  • Automatic delocalization for aromatic ring systems
• Direct interface to MOPAC
  • MOPAC can be run directly from Jaguar, resultant geometries and Hessians are passed into Jaguar
• Additional basis sets
• Molecular weights and stoichiometry

Accuracy and performance improvements in Jaguar 3.5 include:

• Improved initial guess wavefunctions for systems containing transition metals
  • SCF converges more quickly
  • More likely to converge to correct ground state
• Improved parameters for solvation
• Fast multipole methods for large-scale DFT calculations
• Faster open shell calculations
• Faster SCF energy iterations for transition metal systems
• Improved SCF convergence algorithms
• Vibrational spectra for the entire system or selected portions
• Geometry optimization algorithms
  • Improved algorithms for constrained optimization
  • Redundant internal coordinates used for all optimizations
  • Improved initial Hessians including non-bond and H bond terms
• Installed program requires 50% less disk space

Jaguar 3.5 is Year 2000 Ready.

Jaguar will operate free from date (including leap year) errors resulting from the rollover from 1999 to 2000, and this date change will not affect Jaguar's performance or functionality.

Jaguar 4.1, the latest version of the high-performance ab initio quantum chemistry package. The new release of Jaguar introduces new features and includes improvements in performance over previous versions. In addition, this version of Jaguar ships with Maestro 3.0, the latest release of Schrodinger's unified graphical user interface. Among other new features, the combined Jaguar and Maestro package contains the following new features:

• Allows molecular structure building and cleanup with a Universal Force Field,
• TIFF and JPEG image production,
• Interoperability with Schrodinger's MacroModel and Impact,
• Parallel support on the SUN, SGI, HP and IBM platforms.

Jaguar 4.1 now runs in parallel on all supported platforms for both shared-memory architectures and distributed clusters.

Schrodinger has always sought to give Jaguar the best available performance for ab initio quantum chemistry. Over the past year, Schrodinger has worked closely with hardware vendors to improve that performance with the implementation of efficient parallel algorithms. Parallel Jaguar is now available for:

• SGI IRIX,
• IBM AIX,
• HP-UX,
• Compaq Tru64,
• SunOS, and
• Intel-compatible Linux PCs.

• shared-memory architectures in symmetric multiprocessing (SMP) mode, or
• distributed nodes and clusters, such as IBM SP2 or Beowulf.

info@schrodinger.com
http://www.schrodinger.com/jaguar2.html