diff --git a/src/EMSL_local.py b/src/EMSL_local.py index fcb85fe..19ab29a 100755 --- a/src/EMSL_local.py +++ b/src/EMSL_local.py @@ -76,16 +76,14 @@ def string_to_nb_mo(str_l): d = {"S": 3, "P": 5, - "D": 7, - "F": 9, - "L": 8} + "D": 7} if str_l in d: return d[str_l] - # ord("G") = 72 and ord("Z") = 87 - elif 72 <= ord(str_l) <= 87: - # orf("G") = 72 and l = 4 so ofset if 68 - return 2 * (ord(str_l) - 68) + 1 + # ord("F") = 70 and ord("Z") = 87 + elif 70 <= ord(str_l) <= 87: + # ord("F") = 70 and l = 4 so ofset if 66 + return 2 * (ord(str_l) - 66) + 1 else: raise BaseException