Differences

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--- howto:mp2 [2014/11/11 09:20] – 130.60.136.216
+++ howto:mp2 [2023/11/22 11:00] – oschuett
@@ Line 1: / Line 1: @@
-====== How to run MP2 Calculations ======
+This page has been moved to: https://manual.cp2k.org/trunk/methods/mp2.html
-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://dx.doi.org/10.1021/ct4002202 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013).]]
-  * [[ http://dx.doi.org/10.1021/ct300531w | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).]]
-MP2 needs a section [[ http://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/WF_CORRELATION.html | wavefunction correlation ]].
-<code cp2k>
-      &WF_CORRELATION
-        METHOD  RI_MP2_GPW
-        &WFC_GPW
-          CUTOFF      300
-          REL_CUTOFF  50
-          EPS_FILTER  1.0E-12
-          EPS_GRID    1.0E-8
-        &END
-        MEMORY    1200
-        NUMBER_PROC  1
-      &END
-</code>