Fix_FitPartialCharges
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Last change
on this file since eaf08f was 936a02, checked in by Frederik Heber <heber@…>, 14 years ago |
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Creating data dir for bondtables, databases, and molecules.
- Moved .db files from src/Element to data/databases.
- Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables
as an initial bond table from geometry optimization of bielemental systems.
- Added some abitrary molecules to data/molecules.
- Added src/documentation/data.dox to explain purpose of the folder.
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-
Property mode
set to
100755
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File size:
1.6 KB
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| Rev | Line | |
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| [274d45] | 1 | #atomicnumber numberofvalenceorbitals
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| [14de469] | 2 | 1 0.10000000000000E+01
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| 3 | 2 0.20000000000000E+01
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| 4 | 3 0.10000000000000E+01
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| 5 | 4 0.20000000000000E+01
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| 6 | 5 0.30000000000000E+01
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| 7 | 6 0.40000000000000E+01
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| 8 | 7 0.50000000000000E+01
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| 9 | 8 0.60000000000000E+01
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| 10 | 9 0.70000000000000E+01
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| 11 | 10 0.80000000000000E+01
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| 12 | 11 0.10000000000000E+01
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| 13 | 12 0.40000000000000E+01
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| 14 | 13 .3000000000000000E+01
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| 15 | 14 0.40000000000000E+01
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| 16 | 15 0.50000000000000E+01
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| 17 | 16 0.60000000000000E+01
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| 18 | 17 0.70000000000000E+01
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| 19 | 18 0.80000000000000E+01
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| 20 | 19 0.30000000000000E+01
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| [9fc556] | 21 | 20 0.40000000000000E+01
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| [14de469] | 22 | 21 0.30000000000000E+01
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| 23 | 22 0.40000000000000E+01
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| 24 | 23 0.50000000000000E+01
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| 25 | 24 0.60000000000000E+01
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| 26 | 25 0.70000000000000E+01
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| 27 | 26 0.80000000000000E+01
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| 28 | 27 0.90000000000000E+01
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| 29 | 28 0.10000000000000E+02
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| 30 | 29 0.11000000000000E+02
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| 31 | 30 0.12000000000000E+02
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| 32 | 31 3.00000000000000000
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| 33 | 32 0.40000000000000E+01
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| 34 | 33 5.00000000000000000
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| 35 | 34 0.60000000000000E+01
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| 36 | 35 0.70000000000000E+01
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| 37 | 36 0.80000000000000E+01
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| 38 | 37 0.10000000000000E+01
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| 39 | 38 0.20000000000000E+01
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| 40 | 39 0.30000000000000E+01
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|---|
| 41 | 40 0.40000000000000E+01
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|---|
| 42 | 41 0.50000000000000E+01
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|---|
| 43 | 42 0.60000000000000E+01
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| 44 | 43 0.70000000000000E+01
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| 45 | 44 0.80000000000000E+01
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| 46 | 45 0.90000000000000E+01
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| 47 | 46 0.10000000000000E+02
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| 48 | 47 0.11000000000000E+02
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| 49 | 48 0.12000000000000E+02
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| 50 | 49 0.30000000000000E+01
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| 51 | 50 0.40000000000000E+01
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| 52 | 51 0.50000000000000E+01
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| 53 | 52 0.60000000000000E+01
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| 54 | 53 0.70000000000000E+01
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| 55 | 54 0.80000000000000E+01
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| 56 | 55 0.10000000000000E+01
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| 57 | 56 0.20000000000000E+01
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| 58 | 72 0.40000000000000E+01
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| 59 | 73 0.50000000000000E+01
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| 60 | 74 0.60000000000000E+01
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| 61 | 75 0.70000000000000E+01
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| 62 | 76 0.80000000000000E+01
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| 63 | 77 0.90000000000000E+01
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| 64 | 78 0.10000000000000E+02
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| 65 | 79 0.11000000000000E+02
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| 66 | 80 0.12000000000000E+02
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