Merge pull request #28 from v1j4y/orca_trexio_doc_info

update orca trexio doc info

README.md

@@ -51,13 +51,14 @@ using `-b hdf5` back end of TREXIO.
 
 and,
 
-`trexio convert-from -t orca -i data/ORCA.json -b hdf5 trexio_orca.hdf5`
+`trexio convert-from -t orca -i data/h2o.json -b hdf5 trexio_orca.hdf5`
 
 Note that since ORCA AOs and MOs are in spherical coordinates, one needs to convert
 these to cartesian to be able to use `trexio` functions.
 
 `trexio convert-to -t cartesian -o trexio_orca_cart.hdf5 trexio_orca.hdf5`
 
-converts data from the `ORCA.json` output file of the ORCA code
-into the TREXIO file called `trexio_cas.hdf5` using `-b hdf5` back end of TREXIO. 
+converts data from the `h2o.json` output file of the ORCA code
+into the TREXIO file called `trexio_orca.hdf5` using `-b hdf5` back end of TREXIO
+followed by converting the spherical AOs and MOs to cartesian coordinates.