The basis number count for the BASdef1tzvp variable seems switched up
|
data BASdef1tzvp / & |
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6,6,& |
|
8,11,19,19,19,19,19,19,& |
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14,14,22,22,22,22,22,22,& |
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33,33,33,33,33,33,33,33,33,33,& |
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18,28,& |
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36,36,36,36,36,36/ |
Compared to other basis sets where the s-block basis count is smaller than the one for the d-block:
|
data BASccdz / & |
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5,5,& |
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14,14,14,14,14,14,14,14,& |
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18,18,18,18,18,18,18,18,& |
|
0,27,& |
|
43,43,43,43,43,43,43,43,43,43,& |
|
27,27,27,27,27,27/ |
The basis number count for the
BASdef1tzvpvariable seems switched upgcp/src/gcp.f90
Lines 1125 to 1131 in bae24c6
Compared to other basis sets where the s-block basis count is smaller than the one for the d-block:
gcp/src/gcp.f90
Lines 1133 to 1139 in bae24c6