Fedora 13 Update: libint-1.1.4-3.fc13

updates at fedoraproject.org updates at fedoraproject.org
Sun Jan 2 19:48:36 UTC 2011


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Fedora Update Notification
FEDORA-2010-18399
2010-12-01 21:31:05
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Name        : libint
Product     : Fedora 13
Version     : 1.1.4
Release     : 3.fc13
URL         : http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html
Summary     : A library for computing electron repulsion integrals efficiently
Description :
LIBINT computes the Coulomb and exchange integrals, which in electronic
structure theory are called electron repulsion integrals (ERIs). This is by
far the most common type of integrals in molecular structure theory.

LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
computer implementation of such methods by implementing an optimizing compiler
to generate automatically highly-specialized code that runs well on
super-scalar architectures.

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Update Information:

Increased value of maximum angular momentum libint can handle to I-type functions.
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ChangeLog:

* Tue Nov 30 2010 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.1.4-3
- Increase maximum angular momentum values by 2, making it possible to
  use basis sets that use up to I-type functions, such as Dunning's cc-pVXZ
  basis sets.
- Split libderiv and libr12 into their own packages, as e.g. PyQuante currently
  only needs the libint library.
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This update can be installed with the "yum" update program.  Use 
su -c 'yum update libint' at the command line.
For more information, refer to "Managing Software with yum",
available at http://docs.fedoraproject.org/yum/.

All packages are signed with the Fedora Project GPG key.  More details on the
GPG keys used by the Fedora Project can be found at
https://fedoraproject.org/keys
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