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howto:mp2

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MP2

Computes

E(2)=ijab(ia|jb)[2(ia|jb)(ib|ja)]ϵa+ϵbϵiϵj

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/mp2.1391957990.txt.gz · Last modified: 2020/08/21 10:15 (external edit)