howto:mp2
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
howto:mp2 [2014/11/11 09:20] – 130.60.136.216 | howto:mp2 [2024/01/03 13:15] (current) – oschuett | ||
---|---|---|---|
Line 1: | Line 1: | ||
- | ====== How to run MP2 Calculations ====== | + | This page has been moved to: https:// |
- | + | ||
- | Computes | + | |
- | + | ||
- | $\displaystyle E^{(2)} = - \sum_{ijab} \frac{(ia|jb)[2(ia|jb)-(ib|ja)]}{\epsilon_{a}+\epsilon_{b}-\epsilon_{i}-\epsilon_{j}} $ | + | |
- | + | ||
- | with the GPW method as described in | + | |
- | + | ||
- | * [[ http:// | + | |
- | * [[ http:// | + | |
- | + | ||
- | MP2 needs a section [[ http:// | + | |
- | + | ||
- | <code cp2k> | + | |
- | & | + | |
- | METHOD | + | |
- | & | + | |
- | CUTOFF | + | |
- | REL_CUTOFF | + | |
- | EPS_FILTER | + | |
- | EPS_GRID | + | |
- | &END | + | |
- | MEMORY | + | |
- | NUMBER_PROC | + | |
- | &END | + | |
- | </ | + | |
- | + | ||
- | + |
howto/mp2.1415697612.txt.gz · Last modified: 2020/08/21 10:15 (external edit)