PTEROSOR/QuAcK
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cleanup done

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This commit is contained in:
Pierre-Francois Loos 2019-03-13 10:14:03 +01:00
parent 6f2d4153a9
commit e87ac4a88e
3 changed files with 16 additions and 27 deletions
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19
input/basis
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@ -1,14 +1,9 @@
1 2 1 3
S 3 1.00 S 3 1.00
18.7311370 0.03349460 38.3600000 0.0238090
2.8253937 0.23472695 5.7700000 0.1548910
0.6401217 0.81375733 1.2400000 0.4699870
S 1 1.00 S 1 1.00
0.1612778 1.0000000 0.2976000 1.0000000
2 2 P 1 1.00
S 3 1.00 1.2750000 1.0000000
18.7311370 0.03349460
2.8253937 0.23472695
0.6401217 0.81375733
S 1 1.00
0.1612778 1.0000000

5
input/molecule
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@ -1,5 +1,4 @@
# nAt nEl nCore nRyd # nAt nEl nCore nRyd
2 2 0 0 1 2 0 0
# Znuc x y z # Znuc x y z
1. 0. 0. 0.4 2.0 0.0 0.0 0.0
1. 0. 0. -0.4

19
input/weight
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@ -1,14 +1,9 @@
1 2 1 3
S 3 1.00 S 3 1.00
18.7311370 0.03349460 38.3600000 0.0238090
2.8253937 0.23472695 5.7700000 0.1548910
0.6401217 0.81375733 1.2400000 0.4699870
S 1 1.00 S 1 1.00
0.1612778 1.0000000 0.2976000 1.0000000
2 2 P 1 1.00
S 3 1.00 1.2750000 1.0000000
18.7311370 0.03349460
2.8253937 0.23472695
0.6401217 0.81375733
S 1 1.00
0.1612778 1.0000000