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Commit 1258123a authored by Ruocheng Han's avatar Ruocheng Han
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Update README.md

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......@@ -39,13 +39,13 @@ chmod +x mlcorr_prep.sh
# calculate MP2 MP3 MP4 energy density
cd ../eneden/
chmod +x eneden.sh
./eneden.sh ch4 # Here STDOUT will give the values of summing up of the energy density
# on can compare with the reference value
./eneden.sh ch4 # Here STDOUT will give the values of summing up of the energy density,
# which should equals to MPn correlation energy
# calculate reference value:
cd ../ref/
psi4 -n 8 -i input.dat -o output.dat # you can find reference MP2, MP3, and MP4
# correlation energy density in output.dat
# correlation energy in output.dat
```
......
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