Package: wnpp Severity: wishlist Owner: Debichem Team <debichem-de...@lists.alioth.debian.org>
* Package name : bagel Version : (git snapshot) Upstream Author : Shiozaki Group, Northwestern University * URL : http://www.nubakery.org/ * License : GPL3+ Programming Lang: C++ Description : Computational Chemistry Package BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements. . Features include: * HF * DFT * MP2 * CASSCF * NEVPT2 * CASPT2 * MRCI . BAGEL does not include a disk interface, so computations need to fit in memory.