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added Au basis

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svn-origin-rev: 3686
This commit is contained in:
Joost VandeVondele 2005-03-29 07:55:40 +00:00
parent fb2c49fe18
commit a670c45094
1 changed files with 12 additions and 0 deletions
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12
tests/QS/BASIS_SET
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@ -3666,6 +3666,18 @@ Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE
3 2 2 1 1
0.1088000000 1.0000000000
#
# Basis set optimised wrt 'Au GTH-PBE-q11'
#
Au TZ-GTH
1
1 0 2 6 3 3 3
3.333 -0.2996385052 -0.0253458759 -0.0505901975 0.047560000000 0.0233626853 -0.0684498204 -0.0411742318 -0.0069631085 -0.0874460677
1.582 -0.0735011750 0.0529347225 0.3174596863 -0.10200000000 -0.0112096790 0.3475804049 1.1908036284 0.7214138304 1.5934218487
.7514 3.4198421760 0.0063068212 -1.0018695196 0.002000000 -0.1543550102 -0.9013800582 1.4081117116 1.000000000 1.2910850825
.3568 1.000000000 -0.3216103136 1.00000000000 -0.3480000000 -0.1918211838 1.0 1.000000000 0.7172330126 1.000000000
.1694 -7.5936501839 1.000000000 -0.4219772167 0.9589000000 1.000000000 -0.4056275576 0.6305837811 -0.1109815597 3.2469320583
.0804 -1.4837051517 0.1624309950 1.6448580273 1.0000000000 -0.1069487306 0.4438513365 0.0688923738 -1.0201823698 -2.0909150178
#
################################################################################
#
# QS basis sets using as a guidance the results returned by