Update README.md

README.md

@@ -10,7 +10,7 @@ Optional of python packages:
 ```shell
 pycuda, skcuda # if you use GPU for preparing Ajb
 ```
-Requirement of external packages:
+Requirement of external packages to run example files:
 ```shell
 Psi4 # to generate wavefunction and FCIDUMP file
 molden2aim # to convert molden format to .WFN
@@ -24,18 +24,22 @@ Legendre quadrature (200 radial points) and Lebedev quadrature (noted as 031, 35
 
 ```shell
 # prepare wavefunction and FCIDUMP files, here we use Psi4 package
+# one can also use other packages, e.g. PySCF, OpenMolcas
 cd examples/ch4_200_031/calcu/
 psi4 -n 8 -i input.dat -o output.dat
 
 # convert molden format of wavefunction and txt format of FCIDUMP (in Psi 4 is INPDUMP)
 # into .npy files
-# Note that external package is needed to convert molden to .WFN first, we use molden2aim 
+# Note that external package is needed to convert molden to .wfn first, we use molden2aim 
 # (https://github.com/zorkzou/Molden2AIM) for example.
 cd ../prep/
 chmod +x mlcorr_prep.sh
 ./mlcorr_prep.sh ch4
 
-# 
+# calculate MP2 MP3 MP4 energy density
+cd ../eneden/
+chmod +x eneden.sh
+./eneden.sh ch4
 ```