Hg and Tl are missing in LanL2DZ.txt

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@581 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/basis_sets/LanL2DZ.txt b/Scripts/basis_sets/LanL2DZ.txt
index 9f3a6dd..7419ad6 100644 (file)
--- a/Scripts/basis_sets/LanL2DZ.txt
+++ b/Scripts/basis_sets/LanL2DZ.txt
@@ -1348,6 +1348,40 @@ D   2
 D   1
   1      0.1396000              1.0000000        
 
+MERCURY
+S   2
+  1      0.5275000             -0.4911676        
+  2      0.2334000              0.6044070        
+S   1
+  1      0.0686100              1.0000000        
+P   2
+  1      0.6503000             -0.0672271        
+  2      0.1368000              0.4979023        
+P   1
+  1      0.0425600              1.0000000        
+D   2
+  1      1.4840000              0.4899927        
+  2      0.5605000              0.4932711        
+D   1
+  1      0.1923000              1.0000000        
+
+THALLIUM
+S   2
+  1      0.5355000             -0.8008350        
+  2      0.3082000              0.9220130        
+S   1
+  1      0.0818300              1.0000000        
+P   2
+  1      0.7977000             -0.0690671        
+  2      0.1498000              0.5109710        
+P   1
+  1      0.0443500              1.0000000        
+D   2
+  1      8.6550000              0.0156029        
+  2      1.4150000              0.6226510        
+D   1
+  1      0.4442000              1.0000000        
+
 LEAD
 S   2
   1      0.5135000             -4.3675036        
@@ -2773,6 +2807,76 @@ $END
     231.2183113        2     29.2069159        
     119.0047386        2      9.5440543        
      15.3424188        2      2.8965118        
+  HG-ECP GEN     68     4
+  6      ----- g-ul potential     -----
+     -0.1703372        0    318.3460385        
+    -24.5189676        1     95.6187191        
+    -28.2305328        1     17.5652631        
+    -50.2160217        2      8.6336796        
+    -13.8325534        2      3.0025515        
+     -1.3977261        2      1.1004827        
+  5      ----- s-ul potential     -----
+      2.7440421        0    180.0082018        
+     68.8671343        1     60.9782063        
+    246.8006073        2     22.9444668        
+     97.7864206        2      6.8681457        
+     26.5465894        2      1.3345231        
+  6      ----- p-ul potential     -----
+      1.9446525        0    260.5481365        
+     64.9315822        1     89.5728959        
+    272.3521790        2     37.1461441        
+    138.5794426        2     12.4960359        
+     41.2158199        2      3.7833475        
+     15.1712756        2      0.9041993        
+  6      ----- d-ul potential     -----
+      3.1153493        0     72.0586232        
+     44.5580217        1     53.8768738        
+    230.2588307        2     19.6556989        
+     98.5271156        2      3.4386734        
+    -43.3718937        2      2.7552072        
+     -0.3260880        2      0.4923262        
+  6      ----- f-ul potential     -----
+      4.0027249        0     86.9008481        
+     53.9600220        1     31.3844809        
+     25.2756026        2     33.5683319        
+    145.9184228        2     10.6046957        
+     11.7637636        2      2.2121230        
+     -0.6759736        2      0.7670500        
+  TL-ECP GEN     68     4
+  6      ----- g-ul potential     -----
+     -0.1746222        0    373.7910783        
+    -24.5858057        1     99.0222044        
+    -28.5214719        1     17.6844640        
+    -47.9977348        2      8.6281221        
+    -13.1733337        2      3.0353877        
+     -1.1972529        2      1.1191950        
+  5      ----- s-ul potential     -----
+      2.7960747        0    169.8812365        
+     74.9062731        1     58.2434958        
+    264.3323823        2     21.7281484        
+    102.3427683        2      6.6359251        
+     30.3054582        2      1.4615973        
+  6      ----- p-ul potential     -----
+      1.9719244        0    248.9438809        
+     70.0368448        1     84.6601414        
+    286.7645766        2     33.9674109        
+    141.4003647        2     11.5239104        
+     45.0490130        2      3.5354358        
+     16.4655317        2      0.9512915        
+  6      ----- d-ul potential     -----
+      3.0725115        0     86.2036829        
+     43.1809603        1     76.0280558        
+    302.7696484        2     26.2846764        
+    116.3041971        2      3.3191097        
+    -59.3066449        2      2.7009368        
+     -0.2462594        2      0.5492105        
+  6      ----- f-ul potential     -----
+      3.9888161        0    115.9461675        
+     54.4481186        1     43.7443988        
+     89.8756016        2     46.4937231        
+    187.3744788        2     13.2848999        
+     15.3552927        2      2.5347097        
+     -0.6439303        2      0.7670500        
   PB-ECP GEN     78     4
   6      ----- g potential     -----
      -0.1789605        0    376.5803786