########################### Modify the following parameter dependig of the calculation that you want to perform. ############################################################
                                                                                           
                                                                                           
npro = "10"               #Number of processor for orca calculation, see manual  #(https://sites.google.com/site/orcainputlibrary/setting-up-orca)            
orcaEXE = '/home/davy/orca_4.2.0/orca' #orca exe path   
mopacEXE = '/opt/mopac/MOPAC2016.exe'                  #MOPAC executable    
lev_theory = "HF-3c conv CPCM(water)"                              #Level of theory check orca manual   
basis_set = ''                         #Basis set cheack orca manual        
openbabel = '/usr/local/bin/babel'        #OpenBabel executable   
mol_path = "/home/davy/MaPhi/Maphi2_noMordred_MKL_cython2_parallel_Kerry/NMDA_HF-3cXSMD/"
ph = "-p 7.4"          
                                                                                            
                                                                                            
                                                                                            
                                                                                            
