Package: wnpp Severity: wishlist Owner: Daniel Leidert <[EMAIL PROTECTED]>
-----BEGIN PGP SIGNED MESSAGE----- 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 2.6.20.3 (PREEMPT) Locale: LANG=de_DE, LC_CTYPE=de_DE (charmap=ISO-8859-1) Shell: /bin/sh linked to /bin/bash -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) iD8DBQFGTdhQm0bx+wiPa4wRAkVJAJ0Rr2o/pLj6GeSWzD7aN/szPEmpnwCeLfn1 YCv9N3kdP5ZJAdeekfsnuLU= =+st3 -----END PGP SIGNATURE----- -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of "unsubscribe". Trouble? Contact [EMAIL PROTECTED]
