mirror of
https://github.com/nwchemgit/nwchem.git
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modified entries for BSE Version 0.11.dev17+g4fabcd53
This commit is contained in:
parent
5f7baef7c6
commit
6b7ae2c6db
1200 changed files with 2431 additions and 2429 deletions
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 2ZaPa-NR version number 1
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# Description: Double Zeta augmented + polarization (nonrelativistic)
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 2ZaPa-NR version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 2ZaPa-NR-CV version number 1
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# Description: Double zeta augmented +polarization (nonrelativistic + core-valence)
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 2ZaPa-NR-CV version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 3-21G version number 1
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# Description: 3-21G Split-valence basis set
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# Role: orbital
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 3-21G version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 3ZaPa-NR version number 1
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# Description: Triple Zeta augmented + polarization (nonrelativistic)
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# Role: orbital
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 3ZaPa-NR version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 3ZaPa-NR-CV version number 1
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# Description: Triple zeta augmented + polarization (nonrelativistic + core-valence)
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# Role: orbital
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 3ZaPa-NR-CV version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 4-31G version number 1
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# Description: 4-31G valence double-zeta basis set
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 4-31G version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 4ZaPa-NR version number 1
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# Description: Quadruple Zeta augmented + polarization (nonrelativistic)
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 4ZaPa-NR version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 4ZaPa-NR-CV version number 1
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# Description: Quadruple zeta augmented + polarization (nonrelativistic + core-valence)
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# Role: orbital
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 4ZaPa-NR-CV version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 5-21G version number 1
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# Description: 5-21G Split-valence basis set
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# Role: orbital
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 5-21G version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 5ZaPa-NR version number 1
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# Description: Quintuple Zeta augmented + polarization (nonrelativistic)
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# Role: orbital
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 5ZaPa-NR version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 5ZaPa-NR-CV version number 1
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# Description: Quintuple zeta augmented + polarization (nonrelativistic + core-valence)
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# Role: orbital
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 5ZaPa-NR-CV version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-21G version number 1
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# Description: 6-21G Split-valence basis set
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# Role: orbital
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-21G version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31++G version number 1
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# Description: 6-31G + diffuse on all atoms
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31++G version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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@ -1,5 +1,5 @@
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31++G* version number 1
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# Description: 6-31G + diffuse functions on all atoms, polarization on heavy atoms
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31++G* version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31++G** version number 1
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# Description: 6-31G + diffuse and polarization functions on all atoms
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31++G** version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31++G**-J version number 0
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# Description: 6-31++G**-J
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31++G**-J version number 0 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31+G version number 1
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# Description: 6-31G + diffuse on heavy atoms
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31+G version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31+G* version number 1
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# Description: 6-31G + diffuse and polarization functions on heavy atoms
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31+G* version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31+G*-J version number 0
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# Description: 6-31+G*-J
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31+G*-J version number 0 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31+G** version number 1
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# Description: 6-31G + diffuse functions on heavy atoms, polarization on all
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-31+G** version number 1 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-311++G version number 0
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# Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with diffuse on all atoms
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-311++G version number 0 AutoAux
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# Role: JK Fitting
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# Stoychev GL, Auer AA, Neese F.
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-311++G(2d,2p) version number 0
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# Description: 6-311++G(2d,2p)
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# Role: orbital
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# BSE Version v0.9
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# Data downloaded on 2022-02-15T18:31
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# BSE Version 0.11.dev17+g4fabcd53
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# Data downloaded on 2024-11-21T16:45
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# 6-311++G(2d,2p) version number 0 AutoAux
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# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
|
|
|||
|
|
@ -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**-J version number 0
|
||||
# Description: 6-311++G**-J
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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**-J version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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 heavy atoms
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
|
|
|||
|
|
@ -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,p) version number 0
|
||||
# Description: 6-311+G(2d,p)
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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,p) version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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 heavy atoms
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
|
|
|||
|
|
@ -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*-J version number 0
|
||||
# Description: 6-311+G*-J
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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*-J version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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 heavy atoms, polarization on all atoms
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G version number 0
|
||||
# Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G-J version number 0
|
||||
# Description: 6-311G-J
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G-J version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G(2df,2pd) version number 0
|
||||
# Description: 6-311G(2df,2pd)
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G(2df,2pd) version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G(d,p) version number 0
|
||||
# Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G(d,p) version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G* version number 0
|
||||
# Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G* version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G** version number 0
|
||||
# Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G** version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311G**-RIFIT version number 1
|
||||
# Description: RI-MP2 auxiliary basis for 6-311G** basis
|
||||
# Role: rifit
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311xxG(d,p) version number 1
|
||||
# Description: 6-311xxG(d,p) basis set
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-311xxG(d,p) version number 1 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G version number 1
|
||||
# Description: 6-31G valence double-zeta
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G version number 1 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G-Blaudeau version number 0
|
||||
# Description: VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G-Blaudeau version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G-J version number 0
|
||||
# Description: 6-31G-J
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G-J version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G(2df,p) version number 0
|
||||
# Description: 6-31G(2df,p)
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G(2df,p) version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G(3df,3pd) version number 0
|
||||
# Description: 6-31G(3df,3pd)
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G(3df,3pd) version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G(d,p) version number 1
|
||||
# Description: 6-31G + polarization on all atoms
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G(d,p) version number 1 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G* version number 1
|
||||
# Description: 6-31G + polarization on heavy atoms
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G* version number 1 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G*-Blaudeau version number 0
|
||||
# Description: VDZP Valence Double Zeta + Polarization on All Atoms
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G*-Blaudeau version number 0 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G** version number 1
|
||||
# Description: 6-31G + polarization on all atoms
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G** version number 1 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6-31G**-RIFIT version number 1
|
||||
# Description: RI-MP2 auxiliary basis for 6-31G** basis
|
||||
# Role: rifit
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6ZaPa-NR version number 1
|
||||
# Description: Sextuple Zeta augmented + polarization (nonrelativistic)
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 6ZaPa-NR version number 1 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 7ZaPa-NR version number 1
|
||||
# Description: 7Zeta augmented + polarization (nonrelativistic)
|
||||
# Role: orbital
|
||||
|
|
|
|||
|
|
@ -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
|
||||
# 7ZaPa-NR version number 1 AutoAux
|
||||
# Role: JK Fitting
|
||||
# Stoychev GL, Auer AA, Neese F.
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show more
Loading…
Add table
Add a link
Reference in a new issue