diff --git a/README.md b/README.md index 64435baacb35c9162a67cb122caa2bf87d1992fd..407ab8c2653df36696e110f64071b8bc953324f4 100644 --- a/README.md +++ b/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 ```