[Debichem-devel] Bug#425039: ITP: libint -- Evaluate the integrals in modern atomic and molecular theory

Daniel Leidert daniel.leidert at wgdd.de
Fri May 18 16:46:08 UTC 2007

Package: wnpp
Severity: wishlist
Owner: Daniel Leidert <daniel.leidert at wgdd.de>

Hash: SHA1

* Package name    : libint
  Version         : 1.1.3
  Upstream Author : Edward Valeev
* URL             : http://www.chem.vt.edu/chem-dept/valeev/software/libint/libint.html
* License         : GPL
  Programming Lang: C/C++
  Description     : Evaluate the integrals in modern atomic and molecular theory

Libint library is used to evaluate the traditional (electron repulsion)
and certain novel two-body matrix elements (integrals) over Cartesian
Gaussian functions used in modern atomic and molecular theory. The idea
of the library is to let computer write optimized code for computing
such integrals. There are two primary advantages to this: much less
human effort is required to write code for computing new integrals, and
code can be optimized specifically for a particular computer
architecture (e.g., vector processor).

Libint has been utilized to implement methods such as Hartree-Fock (HF)
and Kohn-Sham density functional theory (KS DFT), second-order
Moller-Plesset perturbation theory (MP2), coupled cluster singles and
doubles (CCSD) method, as well as explicitly correlated R12 methods.
The following software packages use Libint: 

Improves mpqc (#409025) and psi3.

- -- System Information:
Debian Release: lenny/sid
  APT prefers unstable
  APT policy: (850, 'unstable'), (700, 'testing'), (550, 'stable'), (110, 'experimental')
Architecture: i386 (i686)

Kernel: Linux (PREEMPT)
Locale: LANG=de_DE, LC_CTYPE=de_DE (charmap=ISO-8859-1)
Shell: /bin/sh linked to /bin/bash

Version: GnuPG v1.4.6 (GNU/Linux)


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