howto:mp2
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MP2
Computes
E(2)=∑ijab(ia|jb)[2(ia|jb)−(ib|ja)]ϵa+ϵb−ϵi−ϵj
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)