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new examples

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This commit is contained in:
Pierre-Francois Loos 2019-10-06 22:37:51 +02:00
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commit bf1f8ba2ca
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53
examples/basis.Be.AVTZ Normal file
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58
examples/basis.Be2.VDZ Normal file
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19
examples/basis.He.VDZ.VDZ-RI Normal file
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64
examples/basis.LiF.VDZ Normal file
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examples/basis.LiH.AVDZ Normal file
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1 9
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26
examples/basis.N2.STO-3G Normal file
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1 3
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1 15
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3
examples/basis.Sp.Pl0 Normal file
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1 1
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5
examples/basis.Sp.Pl1 Normal file
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1 2
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1.0000000 1.0000000
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1.0000000 1.0000000

7
examples/basis.Sp.Pl2 Normal file
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1 3
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1.0000000 1.0000000
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1.0000000 1.0000000

9
examples/basis.Sp.Pl3 Normal file
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1 4
S 1 1.00
1.0000000 1.0000000
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1.0000000 1.0000000
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11
examples/basis.Sp.Pl4 Normal file
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1 5
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1.0000000 1.0000000
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1.0000000 1.0000000
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13
examples/basis.Sp.Pl5 Normal file
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1 6
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5
examples/molecule.Be2 Normal file
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# nAt nEla nElb nCore nRyd
2 2 2 0 0
# Znuc x y z
Be 0. 0. 0.
Be 0. 0. 6

4
examples/molecule.Li Normal file
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# nAt nEla nElb nCore nRyd
1 2 1 0 0
# Znuc x y z
Li 0.0 0.0 0.0

4
examples/molecule.Sp_18 Normal file
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# nAt nEla nElb nCore nRyd
1 3 3 0 0
# Znuc x y z
X 0.0 0.0 0.0

4
examples/molecule.Sp_2 Normal file
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@ -0,0 +1,4 @@
# nAt nEla nElb nCore nRyd
1 1 1 0 0
# Znuc x y z
X 0.0 0.0 0.0

4
examples/molecule.Sp_32 Normal file
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@ -0,0 +1,4 @@
# nAt nEla nElb nCore nRyd
1 4 4 0 0
# Znuc x y z
X 0.0 0.0 0.0

4
examples/molecule.Sp_50 Normal file
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@ -0,0 +1,4 @@
# nAt nEla nElb nCore nRyd
1 5 5 0 0
# Znuc x y z
X 0.0 0.0 0.0

4
examples/molecule.Sp_72 Normal file
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@ -0,0 +1,4 @@
# nAt nEla nElb nCore nRyd
1 6 6 0 0
# Znuc x y z
X 0.0 0.0 0.0

4
examples/molecule.Sp_8 Normal file
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@ -0,0 +1,4 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
# Znuc x y z
X 0.0 0.0 0.0

4
examples/molecule.Sp_98 Normal file
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@ -0,0 +1,4 @@
# nAt nEla nElb nCore nRyd
1 7 7 0 0
# Znuc x y z
X 0.0 0.0 0.0