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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00

removing examples

This commit is contained in:
Pierre-Francois Loos 2019-03-19 10:18:03 +01:00
parent a8dba8205c
commit c61de6af00
122 changed files with 3401 additions and 0 deletions

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S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

73
examples/basis.Sph.Ylm5 Normal file
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@ -0,0 +1,73 @@
1 36
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

4
examples/molecule.B+ Normal file
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@ -0,0 +1,4 @@
# nAt nEl nCore nRyd
1 4 0 0
# Znuc x y z
5. 0.0 0.0 0.0

5
examples/molecule.BH Normal file
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@ -0,0 +1,5 @@
# nAt nEl nCore nRyd
2 6 2 0
# Znuc x y z
1. 0. 0. 0.
5. 0. 0. 2.3281424179

5
examples/molecule.BN Normal file
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@ -0,0 +1,5 @@
# nAt nEl nCore nRyd
2 12 0 0
# Znuc x y z
5. 0. 0. 0.
7. 0. 0. 2.420738991

5
examples/molecule.BN.1.2 Normal file
View File

@ -0,0 +1,5 @@
# nAt nEl nCore nRyd
2 12 4 0
# Znuc x y z
5. 0. 0. 0.6
7. 0. 0. -0.6

4
examples/molecule.Be Normal file
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@ -0,0 +1,4 @@
# nAt nEl nCore nRyd
1 4 0 0
# Znuc x y z
Be 0.0 0.0 0.0

5
examples/molecule.BeO Normal file
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@ -0,0 +1,5 @@
# nAt nEl nCore nRyd
2 12 4 10
# Znuc x y z
4. 0. 0. 0.
8. 0. 0. 2.5148473456

4
examples/molecule.Bo Normal file
View File

@ -0,0 +1,4 @@
# nAt nEl nCore nRyd
1 4 0 0
# Znuc x y z
0. 0.0 0.0 0.0

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