computer science

Jaguar (software)

Jaguar (software) is a computer science topic covered in the lgStudy science library. This page brings together a partial reference excerpt, illustrations, worked examples, real-world applications and a short study plan, so you can understand Jaguar (software) rather than just read about it. In short: Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. It is commercial software marketed by the company Schrödinger.

Key takeaways

Jaguar (software) belongs to computer science; place it in that map before memorising details.
Learn the definition first, then one example that makes the definition concrete.
Connect Jaguar (software) to a quantity you can measure, compute or draw — that is where exam questions come from.
Reproduce the core statement of Jaguar (software) from memory before moving on to harder problems.

Reference excerpt

Jaguar is a computer software package used for ab initio quantum chemistry 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 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).

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, 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.)

Worked examples

Example 1 — a first encounter with Jaguar (software)

Start with the simplest possible case. Write down what Jaguar (software) claims or describes in one sentence, then invent the smallest concrete situation in which that sentence is true. In computer science, the smallest case is usually a single object, a single equation or a single measurement. Check that every symbol or term in your sentence has a meaning in that case.

Example 2 — changing one variable

Take the situation from Example 1 and change exactly one quantity: double it, halve it, or set it to zero. Predict what should happen to Jaguar (software) before you calculate. Comparing your prediction with the result is the fastest way to find out whether you understand the idea or only the words.

Example 3 — an exam-style question

Typical questions about Jaguar (software) ask you to (a) state it precisely, (b) apply it to given data, and (c) explain a limitation. Practise writing all three answers in under five minutes; the third part is what separates a full-mark answer from an average one.

Applications of Jaguar (software)

In research: Jaguar (software) appears in computer science research whenever the underlying quantities have to be modelled precisely. Papers usually cite it as a starting assumption and then explore where it breaks down.
In technology and industry: Engineering practice reuses Jaguar (software) in design rules, simulations and safety margins. Knowing the idea lets you read a specification sheet and understand why the numbers look the way they do.
In the classroom: Jaguar (software) is common in secondary-school and first-year university syllabi. It links to neighbouring topics Computational chemistry software, Proprietary commercial software for Linux, so understanding it makes those chapters shorter.
In everyday life: Look for Jaguar (software) outside the textbook — in sport, cooking, traffic, electronics or the sky above you. An example you found yourself is remembered far longer than one you were given.

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How to study Jaguar (software) in 20 minutes

Read the reference excerpt below once, without taking notes.
Close the page and write down what Jaguar (software) means in your own words.
Compare your version with the excerpt and mark what you missed.
Work through the three examples above with pen and paper.
Explain Jaguar (software) out loud to somebody else — or to Teacher Smith in the lgStudy chat.

Frequently asked questions

What is Jaguar (software) in simple terms?

Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. It is commercial software marketed by the company Schrödinger.

Why does Jaguar (software) matter?

Because it connects several computer science ideas at once: it gives you a definition you can apply, a quantity you can calculate, and a way to check whether a result is plausible.

How should I study Jaguar (software)?

Read the excerpt, restate it from memory, then work through the examples and applications listed on this page. The five-step study plan above takes about twenty minutes.

What does this page cover?

It gives you a compact reference excerpt plus original lgStudy explanations, examples, applications and study material on Jaguar (software).