Update README.md

README.md

@@ -4,7 +4,7 @@ Automated calculation of crystal lattice energies with the many-body expansion.
 
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@@ -15,7 +15,7 @@ CrystaLattE is a software that automates the computation of crystal lattice ener
 
 ## General Information
 
-CrystaLattE has an interface with the quantum chemistry package PSI4. To run, the code requires a crystallographic information file containing structural information of the crystal and an input file specifying execution details. Work continues in the creation of a CrystaLattE `pip` package. So, for the moment, the instructions to download and install CrystaLattE and to create a _conda environment_ that includes PSI4 are presented below. 
+CrystaLattE has an interface with the quantum chemistry package Psi4. To run, the code requires a crystallographic information file containing structural information of the crystal and an input file specifying execution details. Work continues in the creation of a CrystaLattE `pip` package. So, for the moment, the instructions to download and install CrystaLattE and to create a _conda environment_ that includes Psi4 are presented below. 
 
 ### Installation
 
@@ -47,7 +47,7 @@ conda config --set auto_activate_base false
 
 #### 2. Create a _Conda Environment_ for CrystaLattE
 
-CrystaLattE requires PSI4 and PyCIFRW. Conda offers the possibility of creating an _environment_ that contains all the dependencies required by CrystaLattE. To download and install PSI4 and other related software tools in a new _cle_ environment execute the command below and follow the on-screen instructions:
+CrystaLattE requires Psi4 and PyCIFRW. Conda offers the possibility of creating an _environment_ that contains all the dependencies required by CrystaLattE. To download and install PSI4 and other related software tools in a new _cle_ environment execute the command below and follow the on-screen instructions:
 
 ```
 conda create -n cle python psi4 pycifrw -c conda-forge
@@ -102,9 +102,6 @@ Example of an options input file for CrystaLattE.
 
 cif_input       =  ../MyCrystals/OneCrystal.cif
 cif_output      =  ../MyCrystals/SuperCell.xyz
-cif_a           =  5
-cif_b           =  5
-cif_c           =  5
 bfs_thresh      =  1.2
 uniq_filter     =  ChSEV
 nmers_up_to     =  3