fixed def2-tzvpd-c and def2-tzvppd-c

evaleev · Sep 15, 2021 · 6712b57 · 6712b57
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diff --git a/CHANGES b/CHANGES
@@ -7,6 +7,7 @@ Following is a brief summary of changes made in each release of Libint.
   - precision tracking of shell-pair data, respected by Engine::compute2
   - fixed excessive lock contention when computing 1-e Coulomb ("nuclear") ints on many threads
   - allow access to the Engine dispatch table via compute2_ptrs()
+  - fixed definitions of def2-tzvpd-c and def2-tzvppd-c bases for Hf
   - issue #216: uniform Cartesian convention fixed for 2-body integrals computed with internal permutation
   - PR #212, #211: Travis CI -> GH actions
   - PR #210: verbose-- (HT @e-kwsm)

diff --git a/lib/basis/def2-tzvpd-c.g94 b/lib/basis/def2-tzvpd-c.g94
@@ -4102,8 +4102,11 @@ H  1  1.00
 H  1  1.00
  0.419572  1.0
 S  1  1.00
+ 0.00319353 1.0
 P  1  1.00
+ 0.0159538 1.0
 D  1  1.00
+ 0.0743237 1.0
 ! A. Hellweg, D. Rappoport, to be published.
 ****
 Ta    0

diff --git a/lib/basis/def2-tzvppd-c.g94 b/lib/basis/def2-tzvppd-c.g94
@@ -4300,8 +4300,11 @@ H  1  1.00
 I  1  1.00
  0.535304  1.0
 S  1  1.00
+ 0.00319353 1.0
 P  1  1.00
+ 0.0159538 1.0
 D  1  1.00
+ 0.0743237 1.0
 ! A. Hellweg, D. Rappoport, to be published.
 ****
 Ta    0