Jaguar

JaguarDeveloper(s)| Schrödinger Inc.

|

Operating system| Linux, Microsoft Windows, Mac OS X
Type| Computational Chemistry
License| Commercial
Website| https://www.schrodinger.com/jaguar

Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases.[1] It is commercial software marketed by the company Schrödinger. The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB (referring to the so-called pseudospectral generalized valence bond method that the program featured).

Jaguar is a component of two other Schrödinger products: Maestro, which provides the graphical user interface to Jaguar, and a QM/MM program QSite, which uses Jaguar as its quantum-chemical engine. The current version is Jaguar 10.4 (2020).

## Contents

* 1 Features
* 2 See also
* 3 References
* 4 External links

## Features

A distinctive feature of Jaguar is its use of the pseudospectral approximation.[2] This approximation can be applied to computationally expensive integral operations present in most quantum chemical calculations. As a result, calculations are faster with little loss in accuracy.[3][4][5]

The current version includes the following functionality:

* Hartree–Fock (RHF, UHF, ROHF) and density functional theory (LDA, gradient-corrected, dispersion-corrected, and hybrid functionals)
* local second-order Møller–Plesset perturbation theory (LMP2)
* generalized valence bond perfect-pairing (GVB-PP) and GVB-LMP2 calculations
* prediction of excited states using configuration interaction (CIS) and time-dependent density functional theory (TDDFT)
* geometry optimization and transition state search
* solvation calculations based on the Poisson–Boltzmann equation
* prediction of infrared (IR), nuclear magnetic resonance (NMR), ultraviolet (UV), and vibrational circular dichroism (VCD) spectra
* pKa prediction
* generation of various molecular surfaces (electrostatic potential, electron density, molecular orbitals etc.)
* prediction of various molecular properties (multipole moments, polarizabilities, vibrational frequencies etc.)

## See also

* Quantum chemistry computer programs

## References

1. ↑ Young, David (2001). "Appendix A. A.2.5 Jaguar". Computational Chemistry. Wiley-Interscience. pp. 337.
2. ↑ Orszag, Steven A. (September 1972). "Comparison of Pseudospectral and Spectral Approximation". Studies in Applied Mathematics 51 (3): 253–259. doi:10.1002/sapm1972513253.
3. ↑ Friesner, R A (October 1991). "New Methods For Electronic Structure Calculations on Large Molecules". Annual Review of Physical Chemistry 42 (1): 341–367. doi:10.1146/annurev.pc.42.100191.002013. PMID 1747190. Bibcode: 1991ARPC...42..341F.
4. ↑ Friesner, Richard A.; Murphy, Robert B.; Beachy, Michael D.; Ringnalda, Murco N.; Pollard, W. Thomas; Dunietz, Barry D.; Cao, Yixiang (April 1999). "Correlated ab Initio Electronic Structure Calculations for Large Molecules". The Journal of Physical Chemistry A 103 (13): 1913–1928. doi:10.1021/jp9825157. Bibcode: 1999JPCA..103.1913F.
5. ↑ Lado, F.; Lomba, E.; Lombardero, M. (1995). "Integral equation algorithm for fluids of fully anisotropic molecules". The Journal of Chemical Physics 103 (1): 481. doi:10.1063/1.469615. Bibcode: 1995JChPh.103..481L. http://repository.lib.ncsu.edu/bitstream/1840.2/497/1/lado_1995_journal_chemical_physics_481.pdf.

## External links

* Schrödinger Inc

* v
* t
* e

Computational chemistry software

Cheminformatics|

| Open-source|

* Avalon Cheminformatics Toolkit
* Bioclipse
* Blue Obelisk
* Chemistry Development Kit
* ECCE
* JOELib
* OELib
* Open Babel
* RDKit

|

Proprietary|

* Canvas
* Chemicalize
* Discovery Studio

Chemical kinetics|

| Open-source|

* APBS
* Cantera
* KPP

|

Proprietary|

* Autochem
* Chemical WorkBench
* CHEMKIN
* COSILAB
* DelPhi
* Khimera

Molecular modelling and visualization|

List of molecular graphics systems

| Open-source|

* Ascalaph Designer
* Avogadro
* BALL
* Biskit
* CPMD
* Gabedit
* Ghemical
* Jmol
* Molekel
* PyMOL
* QuteMol
* RasMol

|

Proprietary|

* Abalone
* ACD/ChemSketch
* Atomistix ToolKit
* ChemDraw
* EzMol
* Gaussian
* Maestro
* MarvinSketch
* MarvinView
* MODELLER
* Molecular Operating Environment
* Spartan
* UCSF Chimera
* VMD

Molecular docking|

List of protein-ligand docking software

| Open-source|

* AutoDock
* AutoDock Vina
* FlexAID
* rDock

|

Proprietary|

* Glide
* Molecular Operating Environment

Molecular dynamics|

| Open-source|

* GROMACS
* LAMMPS
* OpenMM
* PLUMED

|

Proprietary|

* Abalone
* AMBER
* CHARMM
* Desmond
* GROMOS
* NAMD

Quantum chemistry|

List of quantum chemistry and solid-state physics software

| Open-source|

* ABINIT
* ACES (CFOUR)
* AIMAll
* BigDFT
* CP2K
* DACAPO
* Dalton
* DP code
* FreeON
* HORTON
* MADNESS
* MPQC
* NWChem
* Octopus
* PSI
* PyQuante
* PySCF
* Quantum ESPRESSO (PWscf)
* RMG
* SAMSON
* SIESTA
* VB2000
* YAMBO code

|

Proprietary|

* ADF
* AMPAC
* DMol3
* CADPAC
* CASINO
* CASTEP
* COLUMBUS
* CONQUEST
* CPMD
* CRUNCH
* CRYSTAL
* DIRAC
* Firefly
* GAMESS (UK)
* GAMESS (US)
* Gaussian
* Jaguar
* MOLCAS
* MOLPRO
* MOPAC
* ONETEP
* OpenAtom
* ORCA
* PARSEC
* PLATO
* PQS
* Q-Chem
* Quantemol
* Scigress
* Spartan
* TeraChem
* TURBOMOLE
* VASP
* WIEN2k
* XMVB

Skeletal structure drawing|

| Open-source|

* BKChem
* JChemPaint
* JME Molecule Editor
* Molsketch
* XDrawChem

|

Proprietary|

* ACD/ChemSketch
* ChemDoodle
* ChemDraw
* MarvinSketch

Others|

* Aqion
* Eulim
* EXC code
* GenX
* GSim
* ICM (ICM-Browser)
* Materials Studio
* Molden
* OpenChrom
* RubyChem
* SASHIMI

0.00

(0 votes)

|

Retrieved from "https://handwiki.org/wiki/index.php?title=Software:Jaguar&oldid=794793"
*[v]: View this template
*[t]: Discuss this template
*[e]: Edit this template