Jaguar is a

computer software Software is a set of computer programs and associated documentation and data. This is in contrast to hardware, from which the system is built and which actually performs the work. At the lowest programming level, executable code consists ...

package used for ''

ab initio ''Ab initio'' ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ''ab'' ("from") + ''initio'', ablative singular of ''initium'' ("beginning"). Etymology Circa 1600, from Latin, literally "from the beginning", from ab ...

quantum chemistry Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...

calculations for both gas and solution phases. 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 The generalized valence bond (GVB) is a method in valence bond theory that uses flexible orbitals in the general way used by modern valence bond theory. The method was developed by the group of William A. Goddard, III around 1970. Theory The gene ...

method that the program featured). Jaguar is a component of two other Schrödinger products: Maestro, which provides the

graphical user interface The GUI ( "UI" by itself is still usually pronounced . or ), graphical user interface, is a form of user interface that allows users to interact with electronic devices through graphical icons and audio indicator such as primary notation, inste ...

to Jaguar, and a

QM/MM The hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ''ab initio'' QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes ...

progra
QSite
which uses Jaguar as its quantum-chemical engine. The current version is Jaguar 10.4 (2020).

Features

A distinctive feature of Jaguar is its use of the pseudospectral approximation. 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. The current version includes the following functionality: * Hartree–Fock ( RHF,

UHF Ultra high frequency (UHF) is the ITU designation for radio frequencies in the range between 300 megahertz (MHz) and 3 gigahertz (GHz), also known as the decimetre band as the wavelengths range from one meter to one tenth of a meter (on ...

, ROHF) and

density functional theory Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...

(

LDA LDA may refer to: Aviation *Localizer type directional aid, an instrument approach to an airport *Landing distance available, the length of runway that is available for the ground run of an airplane landing Law *Legal document assistant, a non-la ...

, gradient-corrected, dispersion-corrected, and

hybrid Hybrid may refer to: Science * Hybrid (biology), an offspring resulting from cross-breeding ** Hybrid grape, grape varieties produced by cross-breeding two ''Vitis'' species ** Hybridity, the property of a hybrid plant which is a union of two dif ...

functionals) * local second-order

Møller–Plesset perturbation theory Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post–Hartree–Fock ab initio methods in the field of computational chemistry. It improves on the Hartree–Fock method by adding electron correlation effects by m ...

(LMP2) *

perfect-pairing (GVB-PP) and GVB-LMP2 calculations * prediction of excited states using

configuration interaction Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematical ...

(CIS) and

time-dependent density functional theory Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magne ...

(TDDFT) *

geometry optimization In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some com ...

and

transition state In chemistry, the transition state of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state corresponding to the highest potential energy along this reaction coordinate. It is often marked wi ...

search * solvation calculations based on the

Poisson–Boltzmann equation The Poisson–Boltzmann equation is a useful equation in many settings, whether it be to understand physiological interfaces, polymer science, electron interactions in a semiconductor, or more. It aims to describe the distribution of the electric ...

* prediction of

infrared Infrared (IR), sometimes called infrared light, is electromagnetic radiation (EMR) with wavelengths longer than those of visible light. It is therefore invisible to the human eye. IR is generally understood to encompass wavelengths from around ...

(IR),

nuclear magnetic resonance Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a ...

(NMR),

ultraviolet Ultraviolet (UV) is a form of electromagnetic radiation with wavelength from 10 nanometer, nm (with a corresponding frequency around 30 Hertz, PHz) to 400 nm (750 Hertz, THz), shorter than that of visible light, but longer than ...

(UV), and

vibrational circular dichroism Vibrational circular dichroism (VCD) is a spectroscopic technique which detects differences in attenuation of left and right circularly polarized light passing through a sample. It is the extension of circular dichroism spectroscopy into the infra ...

(VCD) spectra *

pKa PKA may refer to: * Professionally known as: ** Pen name ** Stage persona * p''K''a, the symbol for the acid dissociation constant at logarithmic scale * Protein kinase A, a class of cAMP-dependent enzymes * Pi Kappa Alpha, the North-American so ...

prediction * generation of various molecular surfaces (

electrostatic potential Electrostatics is a branch of physics that studies electric charges at rest (static electricity). Since classical times, it has been known that some materials, such as amber, attract lightweight particles after rubbing. The Greek word for amber ...

electron density In quantum chemistry, electron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial va ...

molecular orbital In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding ...

s etc.) * prediction of various molecular properties (

multipole moment A multipole expansion is a mathematical series representing a function that depends on angles—usually the two angles used in the spherical coordinate system (the polar and azimuthal angles) for three-dimensional Euclidean space, \R^3. Similarly t ...

s, polarizabilities, vibrational frequencies etc.)

References

External links

Schrödinger Inc
{{Chemistry software Computational chemistry software Proprietary commercial software for Linux

Features

See also

References

External links