Jaguar

Author

List of authors should be requested from Schrödinger, L.L.C.

Origin

Schrödinger, L.L.C.

Version

Jaguar 7.7 (release 107) & 7.6 (release 108)

Official Web Site

http://www.schrodinger.com/

Brief Program Description

Jaguar can perform high-level quantum chemistry calculations using Hartree-Fock (HF) theory, Generalized Valence Bond (GVB) theory, Density Functional Theory (DFT) and second-order local Möller-Plesset perturbation theory (LMP2). It can also be used to calculate excited states using configuration interaction singles (CIS) theory.

In addition to the above methodology, the program can be used to carry out calculations of solvation effects, many different chemical properties, Weinhold NBO analyses and pKa prediction.

New features in Jaguar 7.7 include:

• Analytic electric dipole derivatives and IR intensities for DFT

• Analysis of the electrostatic potential on the molecular surface

• Calculation and display of Fukui functions

Areas of Application

• Accurate determination of solute geometries and their solvation free energies

• Reliable ground state convergence for transition metal containing systems

• Chemical accuracy in calculating conformational energy differences

• Efficient transition state searching

Implementation and Access

Jaguar is available on Magellan. Jaguar version 7.7 can be accessed using the following command:

$CHEM/runjaguar77 run inputfile

Jaguar can be run in serial and parallel. Please refer to the man page for further details on setting the display variables and on how to execute in parallel.

Version 7.6 is still available and can be accessed via the $CHEM/runjaguar76 command.

The graphics package Maestro is available for use with Jaguar, please read the Maestro man page runmaestro91 for more information.

Machines

Available on Magellan.

Documentation

The Jaguar User Guide and Quick Start Guide are available as PDF files in the $CHEM/doc/jaguar/jaguar7 directory. These may be viewed online by using the acrobat reader facility on Magellan.

There is a Unix-style man page containing information on the local implementation of Jaguar, accessible by typing: man runjaguar77.

Literature References

References are available from the Schrödinger, L.L.C. web site.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

N/A