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libr12 - A library for computing integrals that arise in Kutzelnigg’s linear R12 theories
- Description:
libr12 computes types integrals that appear in Kutzelnigg’s linear R12 theories
for electronic structure. All linear R12 methods, such as MP2-R12, contain
terms in the wave function that are linear in the inter-electronic distances
r_{ij} (hence the name). Appearance of several types of two-body integrals is
due to the use of the approximate resolution of the identity to reduce three-
and four-body integrals to products of simpler integrals.
Packages
| libr12-1.1.5-3.el5.i386
[4.4 MiB] |
Changelog
by Susi Lehtola (2013-12-22):
- Increase maximum angular momentum (BZ #1045781), but limit optimized one.
- Use -O1 level of optimization on all architectures.
- Patch for -Werror=format-security (BZ #1037165).
|
| libr12-1.1.5-3.el5.x86_64
[4.0 MiB] |
Changelog
by Susi Lehtola (2013-12-22):
- Increase maximum angular momentum (BZ #1045781), but limit optimized one.
- Use -O1 level of optimization on all architectures.
- Patch for -Werror=format-security (BZ #1037165).
|