modified entries for BSE Version 0.11.dev17+g4fabcd53

nwchemgit · Nov 22, 2024 · ef21977 · ef21977
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diff --git a/src/basis/libraries.bse/2zapa-nr b/src/basis/libraries.bse/2zapa-nr
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 2ZaPa-NR version number 1
 # Description: Double Zeta augmented + polarization (nonrelativistic)
 # Role: orbital

diff --git a/src/basis/libraries.bse/2zapa-nr-autoaux b/src/basis/libraries.bse/2zapa-nr-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 2ZaPa-NR version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/2zapa-nr-cv b/src/basis/libraries.bse/2zapa-nr-cv
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 2ZaPa-NR-CV version number 1
 # Description: Double zeta augmented +polarization (nonrelativistic + core-valence)
 # Role: orbital

diff --git a/src/basis/libraries.bse/2zapa-nr-cv-autoaux b/src/basis/libraries.bse/2zapa-nr-cv-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 2ZaPa-NR-CV version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/3-21g b/src/basis/libraries.bse/3-21g
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 3-21G version number 1
 # Description: 3-21G Split-valence basis set
 # Role: orbital

diff --git a/src/basis/libraries.bse/3-21g-autoaux b/src/basis/libraries.bse/3-21g-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 3-21G version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/3zapa-nr b/src/basis/libraries.bse/3zapa-nr
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 3ZaPa-NR version number 1
 # Description: Triple Zeta augmented + polarization (nonrelativistic)
 # Role: orbital

diff --git a/src/basis/libraries.bse/3zapa-nr-autoaux b/src/basis/libraries.bse/3zapa-nr-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 3ZaPa-NR version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/3zapa-nr-cv b/src/basis/libraries.bse/3zapa-nr-cv
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 3ZaPa-NR-CV version number 1
 # Description: Triple zeta augmented + polarization (nonrelativistic + core-valence)
 # Role: orbital

diff --git a/src/basis/libraries.bse/3zapa-nr-cv-autoaux b/src/basis/libraries.bse/3zapa-nr-cv-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 3ZaPa-NR-CV version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/4-31g b/src/basis/libraries.bse/4-31g
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 4-31G version number 1
 # Description: 4-31G valence double-zeta basis set
 # Role: orbital

diff --git a/src/basis/libraries.bse/4-31g-autoaux b/src/basis/libraries.bse/4-31g-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 4-31G version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/4zapa-nr b/src/basis/libraries.bse/4zapa-nr
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 4ZaPa-NR version number 1
 # Description: Quadruple Zeta augmented + polarization (nonrelativistic)
 # Role: orbital

diff --git a/src/basis/libraries.bse/4zapa-nr-autoaux b/src/basis/libraries.bse/4zapa-nr-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 4ZaPa-NR version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/4zapa-nr-cv b/src/basis/libraries.bse/4zapa-nr-cv
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 4ZaPa-NR-CV version number 1
 # Description: Quadruple zeta augmented + polarization (nonrelativistic + core-valence)
 # Role: orbital

diff --git a/src/basis/libraries.bse/4zapa-nr-cv-autoaux b/src/basis/libraries.bse/4zapa-nr-cv-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 4ZaPa-NR-CV version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/5-21g b/src/basis/libraries.bse/5-21g
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 5-21G version number 1
 # Description: 5-21G Split-valence basis set
 # Role: orbital

diff --git a/src/basis/libraries.bse/5-21g-autoaux b/src/basis/libraries.bse/5-21g-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 5-21G version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/5zapa-nr b/src/basis/libraries.bse/5zapa-nr
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 5ZaPa-NR version number 1
 # Description: Quintuple Zeta augmented + polarization (nonrelativistic)
 # Role: orbital

diff --git a/src/basis/libraries.bse/5zapa-nr-autoaux b/src/basis/libraries.bse/5zapa-nr-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 5ZaPa-NR version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/5zapa-nr-cv b/src/basis/libraries.bse/5zapa-nr-cv
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 5ZaPa-NR-CV version number 1
 # Description: Quintuple zeta augmented + polarization (nonrelativistic + core-valence)
 # Role: orbital

diff --git a/src/basis/libraries.bse/5zapa-nr-cv-autoaux b/src/basis/libraries.bse/5zapa-nr-cv-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 5ZaPa-NR-CV version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-21g b/src/basis/libraries.bse/6-21g
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-21G version number 1
 # Description: 6-21G Split-valence basis set
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-21g-autoaux b/src/basis/libraries.bse/6-21g-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-21G version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-31++g b/src/basis/libraries.bse/6-31++g
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31++G version number 1
 # Description: 6-31G + diffuse on all atoms
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-31++g-autoaux b/src/basis/libraries.bse/6-31++g-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31++G version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-31++gs b/src/basis/libraries.bse/6-31++gs
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31++G* version number 1
 # Description: 6-31G + diffuse functions on all atoms, polarization on heavy atoms
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-31++gs-autoaux b/src/basis/libraries.bse/6-31++gs-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31++G* version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-31++gss b/src/basis/libraries.bse/6-31++gss
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31++G** version number 1
 # Description: 6-31G + diffuse and polarization functions on all atoms
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-31++gss-autoaux b/src/basis/libraries.bse/6-31++gss-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31++G** version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-31++gss-j b/src/basis/libraries.bse/6-31++gss-j
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31++G**-J version number 0
 # Description: 6-31++G**-J
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-31++gss-j-autoaux b/src/basis/libraries.bse/6-31++gss-j-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31++G**-J version number 0 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-31+g b/src/basis/libraries.bse/6-31+g
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31+G version number 1
 # Description: 6-31G + diffuse on heavy atoms
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-31+g-autoaux b/src/basis/libraries.bse/6-31+g-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31+G version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-31+gs b/src/basis/libraries.bse/6-31+gs
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31+G* version number 1
 # Description: 6-31G + diffuse and polarization functions on heavy atoms
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-31+gs-autoaux b/src/basis/libraries.bse/6-31+gs-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31+G* version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-31+gs-j b/src/basis/libraries.bse/6-31+gs-j
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31+G*-J version number 0
 # Description: 6-31+G*-J
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-31+gs-j-autoaux b/src/basis/libraries.bse/6-31+gs-j-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31+G*-J version number 0 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-31+gss b/src/basis/libraries.bse/6-31+gss
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31+G** version number 1
 # Description: 6-31G + diffuse functions on heavy atoms, polarization on all
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-31+gss-autoaux b/src/basis/libraries.bse/6-31+gss-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-31+G** version number 1 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-311++g b/src/basis/libraries.bse/6-311++g
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G version number 0
 # Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with diffuse on all atoms
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-311++g-autoaux b/src/basis/libraries.bse/6-311++g-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G version number 0 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-311++g2d_2p b/src/basis/libraries.bse/6-311++g2d_2p
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G(2d,2p) version number 0
 # Description: 6-311++G(2d,2p)
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-311++g2d_2p-autoaux b/src/basis/libraries.bse/6-311++g2d_2p-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G(2d,2p) version number 0 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-311++g3df_3pd b/src/basis/libraries.bse/6-311++g3df_3pd
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G(3df,3pd) version number 0
 # Description: 6-311++G(3df,3pd)
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-311++g3df_3pd-autoaux b/src/basis/libraries.bse/6-311++g3df_3pd-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G(3df,3pd) version number 0 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-311++gs b/src/basis/libraries.bse/6-311++gs
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G* version number 0
 # Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with diffuse on all atoms, polarization on heavy atoms
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-311++gs-autoaux b/src/basis/libraries.bse/6-311++gs-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G* version number 0 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F. 

diff --git a/src/basis/libraries.bse/6-311++gss b/src/basis/libraries.bse/6-311++gss
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G** version number 0
 # Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with diffuse+polarization on all atoms
 # Role: orbital

diff --git a/src/basis/libraries.bse/6-311++gss-autoaux b/src/basis/libraries.bse/6-311++gss-autoaux
@@ -1,5 +1,5 @@
-# BSE Version v0.9
-# Data downloaded on 2022-02-15T18:31
+# BSE Version 0.11.dev17+g4fabcd53
+# Data downloaded on 2024-11-21T16:45
 # 6-311++G** version number 0 AutoAux 
 # Role: JK Fitting 
 # Stoychev GL, Auer AA, Neese F.