diff --git a/README.md b/README.md index 56deb942ee4e4580be13044975d1625eaf5f9ffd..bc434ed3306703317193d813ea0ec4db99e1aee5 100644 --- a/README.md +++ b/README.md @@ -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 ```