Libint
Libint
http://sourceforge.net/p/libint/home/
Evaluate the integrals in modern atomic and molecular theory
The 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 Moeller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD) method, as well as explicitly correlated R12 methods.
This package contains the shared library.
Licensing
License
Verified by
Verified on
Notes
License
Verified by
Debian: Debichem Team <debichem-devel@lists.alioth.debian.org>
Verified on
26 May 2013
Notes
License: gpl-2+
Leaders and contributors
Contact(s) | Role |
---|---|
Edward F. Valeev | contact |
Resources and communication
Audience | Resource type | URI |
---|---|---|
Download | http://sourceforge.net/p/libint/ | |
Debian (Ref) | https://tracker.debian.org/pkg/libint |
Software prerequisites
Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.3 or any later version published by the Free Software Foundation; with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts. A copy of the license is included in the page “GNU Free Documentation License”.
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