skipping cap-calculation, if no cap data is provided

PyDuck.py

@@ -191,6 +191,7 @@ def create_psi4_basis(basis_dict):
 
 # CAP definition
 if use_cap:
+    try:
         f = open(working_dir+'/cap_data/'+args.xyz, 'r')
         lines = f.read().splitlines()
         line = lines[1]
@@ -204,6 +205,7 @@ if use_cap:
         f.write(" {} ".format(str(eta_opt)))
         f.close()
         print(f"CAP eta = {eta_opt}")
+    
         # xyz file
         with open(working_dir + "/mol/" + xyz, "r") as f:
             lines = f.readlines()
@@ -233,7 +235,9 @@ if use_cap:
                     "thresh": 15}
         pc = pyopencap.CAP(cap_system, cap_dict, norb)
         cap_ao = pc.get_ao_cap(ordering="pyscf")
-
+    except Exception:
+        print("No CAP-data provided for this molecule. Skipping CAP calculation...")
+        use_cap = False
 
 def write_matrix_to_file(matrix, size, file, cutoff=1e-15):
     f = open(file, 'w')