modified entries for BSE Version 0.11.dev17+g4fabcd53

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edoapra 2024-11-21 17:08:37 -08:00
parent 5f7baef7c6
commit 6b7ae2c6db
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1200 changed files with 2431 additions and 2429 deletions

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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# 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

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# 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.

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@ -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

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# 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.

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@ -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

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# 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.

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@ -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

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# 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.

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# 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

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# 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.

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@ -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

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# 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.

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@ -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

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# 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.

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@ -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

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# 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.

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@ -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

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@ -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.

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@ -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

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@ -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.

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@ -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

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@ -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.

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@ -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

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@ -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.

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@ -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

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@ -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.

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@ -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

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@ -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.

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@ -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

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@ -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.

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@ -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

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@ -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.

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@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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

View file

@ -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.

View file

@ -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

View file

@ -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.

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