libderiv - A library for computing derivatives of electron repulsion integrals
| Website: | http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html |
|---|---|
| License: | GPLv2+ |
| Vendor: | Fedora Project |
- Description:
libderiv computes first and second derivatives of ERIs with respect to the coordinates of the basis function origin. This type of integrals are also very common in electronic structure theory, where they appear in analytic gradient expressions. The derivatives are typically used in the calculation of forces.
Packages
| libderiv-1.1.4-4.el5.i386 [5.0 MiB] |
Changelog
by Dan Horák (2010-12-13):
- workaround memory exhaustion on s390 |
| libderiv-1.1.4-4.el5.x86_64 [4.9 MiB] |
Changelog
by Dan Horák (2010-12-13):
- workaround memory exhaustion on s390 |