howto:mp2
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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/mp2.1391959080.txt.gz · Last modified: 2020/08/21 10:15 (external edit)