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PyQuante

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PyQuante is an open-source (BSD) suite of programs for developing quantum chemistry methods using Gaussian type orbital (GTO) basis sets. [1]

16 relations: Basis set (chemistry), Berkeley Software Distribution, C (programming language), Configuration interaction, Density functional theory, DIIS, Gaussian orbital, John Pople, List of quantum chemistry and solid-state physics software, Local-density approximation, Martin Head-Gordon, Møller–Plesset perturbation theory, MINDO, NumPy, Python (programming language), Unrestricted Hartree–Fock.

Basis set (chemistry)

A basis set in theoretical and computational chemistry is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.

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Berkeley Software Distribution

Berkeley Software Distribution (BSD) was a Unix operating system derivative developed and distributed by the Computer Systems Research Group (CSRG) of the University of California, Berkeley, from 1977 to 1995.

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C (programming language)

C (as in the letter ''c'') is a general-purpose, imperative computer programming language, supporting structured programming, lexical variable scope and recursion, while a static type system prevents many unintended operations.

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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.

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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 (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.

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DIIS

DIIS (direct inversion in the iterative subspace or direct inversion of the iterative subspace), also known as Pulay mixing, is an extrapolation technique.

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Gaussian orbital

In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these.

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John Pople

Sir John Anthony Pople, (31 October 1925 – 15 March 2004) was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry.

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List of quantum chemistry and solid-state physics software

Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.

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Local-density approximation

Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals).

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Martin Head-Gordon

Martin Philip Head-Gordon (né Martin Philip Head) is a professor of chemistry at the University of California, Berkeley, and Lawrence Berkeley National Laboratory working in the area of computational quantum chemistry.

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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.

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MINDO

MINDO, or Modified Intermediate Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.

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NumPy

NumPy (pronounced or sometimes) is a library for the Python programming language, adding support for large, multi-dimensional arrays and matrices, along with a large collection of high-level mathematical functions to operate on these arrays.

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Python (programming language)

Python is an interpreted high-level programming language for general-purpose programming.

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Unrestricted Hartree–Fock

Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin are not equal.

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References

[1] https://en.wikipedia.org/wiki/PyQuante

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