-------------------------------------------------------------------------------- Fedora Update Notification FEDORA-2010-18399 2010-12-01 21:31:05 --------------------------------------------------------------------------------
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. -------------------------------------------------------------------------------- Update Information: Increased value of maximum angular momentum libint can handle to I-type functions. -------------------------------------------------------------------------------- ChangeLog: * Tue Nov 30 2010 Jussi Lehtola <[email protected]> - 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. -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- _______________________________________________ package-announce mailing list [email protected] https://admin.fedoraproject.org/mailman/listinfo/package-announce
