data: Fix EMSL_BASIS_SETS (#1341)

cp2k · Jan 29, 2021 · c2e23c5 · c2e23c5
1 parent d7da021
commit c2e23c5
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/data/EMSL_BASIS_SETS b/data/EMSL_BASIS_SETS
@@ -5866,6 +5866,7 @@ Se pc-0
       0.14509D+01            0.38567D+00      
 # Br (8s,7p,4d) -> [5s,4p,1d]
 Br pc-0
+  5
   1  0  0  7  4
       0.41956D+05            0.64215D-02           -0.87170D-03            0.31368D-03            0.17100D-03      
       0.63198D+04            0.47487D-01           -0.69847D-02            0.25700D-02            0.14043D-02      
@@ -5892,6 +5893,7 @@ Br pc-0
       0.16773D+01            0.37994D+00     
 # Kr (8s,7p,4d) -> [5s,4p,1d]
 Kr pc-0
+  5
   1  0  0  7  4
       0.44517D+05            0.64072D-02           -0.87186D-03            0.31589D-03            0.17032D-03      
       0.67055D+04            0.47387D-01           -0.69845D-02            0.25872D-02            0.13987D-02      
@@ -6580,6 +6582,7 @@ Br pc-1
   1  2  2  1  1
       0.33700D+00            1.0000000
 # KRYPTON
+Kr pc-1
   6
   1  0  0  11  4
       0.14705D+06            0.15678D-02           -0.28639D-03            0.93542D-04            0.44796D-04      
@@ -6807,6 +6810,7 @@ Mn pc-1
   1  3  3  1  1
       1.364000D+00           1.0000000
 # IRON (12s,9p,6d,1f) -> [5s,3p,2d,1f]
+Fe pc-1
   7
   1  0  0  11  4
       0.72674D+05            0.16437D-02           -0.30640D-03            0.10907D-03           -0.41589D-04      
@@ -35067,7 +35071,7 @@ Cu  Ahlrichs-def2-TZVP
  2.2330000000 1.0000000000
 # ZINC
 Zn  Ahlrichs-def2-TZVP
-  15
+  16
   1  0  0  8  1
  405924.31028 0.22442017483E-03
  60846.955735 0.17402086626E-02