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--- tutorial_mp2 [2014/01/30 14:59] – vondele
+++ howto:mp2 [2014/11/11 09:20] – 130.60.136.216
@@ Line 1: / Line 1: @@
-====== MP2 ======
+====== How to run MP2 Calculations ======
-$\displaystyle E^{(2)} = \sum_{ijab} \frac{(ia|jb)[2(ia|jb)-(ib|ja)]}{\epsilon_{a}+\epsilon_{b}-\epsilon_{i}-\epsilon_{j}} $
+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 ]].