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math/libint,

*Efficient computation of quantum mechanical matrix elements over Gaussian basis sets*

**Branch:** pkgsrc-2018Q1,

**Version: **2.0.0,

**Package name:** libint-2.0.0,

**Maintainer: **asauLibint is two things:

1. a library of C/C++ functions for efficient evaluation of

several kinds of two-body molecular integrals over Gaussian

functions;

2. the optimizing compiler that generates a Libint library.

In molecular electronic structure theory Gaussian basis sets are

standard because they allow efficient evaluation of matrix

elements of operators (molecular integrals). Modern electronic

structure programs spend considerable portion of their runtime

computing the Coulomb two-electron integrals. While anyone can

compute Gaussian integrals using simple formulas, the efficient

evaluation of many-body can be (relatively) complicated.

Libint is an open library that anyone can use to compute a

variety of two-electron integrals, most importantly the Coulomb

two-electron integrals and their arbitrary-order geometric

derivatives, over Gaussians of arbitrary angular momentum.

Among other notable features is the support for the nonstandard

two-electron integrals that appear in explicitly correlated R12

methods.

### Master sites:

**SHA1:** b658778f8c9d0be42e2663abb1e40a49d3f2dd30

**RMD160:** 763bcd528d75a147b261cd4793e33ee648d11b69

**Filesize:** 7690.715 KB

### Version history: (Expand)

- (
**2018-04-04**) Package added to pkgsrc.se, version **libint-2.0.0** (created)