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howto:mp2

How to run MP2 Calculations

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

MP2 needs a section wavefunction correlation .

      &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
howto/mp2.txt · Last modified: 2014/11/11 10:20 by 130.60.136.216