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clean up

This commit is contained in:
Pierre-Francois Loos 2020-01-17 13:45:02 +01:00
parent e01a34d6ba
commit 1d9eb104a6
133 changed files with 234 additions and 3658 deletions
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33
examples/auxbasis.Be.VDZ-F12_OPTRI
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37
examples/auxbasis.Be.VDZ-RI
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35
examples/auxbasis.Be.VTZ-F12_OPTRI
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34
examples/auxbasis.H2.AVDZ_OPTRI
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examples/auxbasis.He.AVDZ_OPTRI
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examples/basis.B+.VDZ
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examples/basis.BH.STO-3G
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13
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18
examples/basis.H2.VDZ
View File

@ -1,18 +0,0 @@
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46
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30
examples/basis.H2.VTZ
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34
examples/basis.H2O.6-31G
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40
examples/basis.H2O.6-31Gss
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47
examples/basis.H2O.VDZ
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67
examples/basis.H2O.VTZ
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31
examples/basis.HF
View File

@ -1,31 +0,0 @@
1 6
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7
examples/basis.He.6-31G
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9
examples/basis.He.6-31Gss
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13
examples/basis.He.AVDZ
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22
examples/basis.He.AVTZ
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34
examples/basis.He.V5Z
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9
examples/basis.He.VDZ
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19
examples/basis.He.VDZ.VDZ-RI
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24
examples/basis.He.VQZ
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16
examples/basis.He.VTZ
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40
examples/basis.He.VTZ.VTZ-RI
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14
examples/basis.HeH+.0.16.6-31G
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14
examples/basis.HeH+.6-31G
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29
examples/basis.Li.VDZ
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26
examples/basis.LiF.STO-3G
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1 3
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64
examples/basis.LiF.VDZ
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29
examples/basis.LiH.0.04.6-31Gs
View File

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1 6
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29
examples/basis.LiH.6-31Gs
View File

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31
examples/basis.LiH.6-31Gss
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52
examples/basis.LiH.AVDZ
View File

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18
examples/basis.LiH.STO-3G
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38
examples/basis.LiH.VDZ
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40
examples/basis.LiH.def2-TZVPP
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59
examples/basis.Mg.VDZ
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44
examples/basis.N2.6-31Gs
View File

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44
examples/basis.N2.6-31Gss
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70
examples/basis.N2.AVDZ
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26
examples/basis.N2.STO-3G
View File

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1 3
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58
examples/basis.N2.VDZ
View File

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22
examples/basis.Ne.6-31Gs
View File

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1 6
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29
examples/basis.Ne.VDZ
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58
examples/basis.Ne.VQZ
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37
examples/basis.Ne.VTZ
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44
examples/basis.O2.6-31Gs
View File

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44
examples/basis.O2.6-31Gss
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87
examples/basis.O3-OM.VDZ
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400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
2 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
3 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000

87
examples/basis.O3-RM.VDZ
View File

@ -1,87 +0,0 @@
1 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
2 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
3 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000

87
examples/basis.O3-TS.VDZ
View File

@ -1,87 +0,0 @@
1 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
2 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
3 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000

60
examples/basis.O3.6-31G
View File

@ -1,60 +0,0 @@
1 5
S 6 1.00
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
S 3 1.00
15.5396160 -0.1107775
3.5999336 -0.1480263
1.0137618 1.1307670
S 1 1.00
0.2700058 1.0000000
P 3 1.00
15.5396160 0.0708743
3.5999336 0.3397528
1.0137618 0.7271586
P 1 1.00
0.2700058 1.0000000
2 5
S 6 1.00
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
S 3 1.00
15.5396160 -0.1107775
3.5999336 -0.1480263
1.0137618 1.1307670
S 1 1.00
0.2700058 1.0000000
P 3 1.00
15.5396160 0.0708743
3.5999336 0.3397528
1.0137618 0.7271586
P 1 1.00
0.2700058 1.0000000
3 5
S 6 1.00
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
S 3 1.00
15.5396160 -0.1107775
3.5999336 -0.1480263
1.0137618 1.1307670
S 1 1.00
0.2700058 1.0000000
P 3 1.00
15.5396160 0.0708743
3.5999336 0.3397528
1.0137618 0.7271586
P 1 1.00
0.2700058 1.0000000

66
examples/basis.O3.6-31Gs
View File

@ -1,66 +0,0 @@
1 6
S 6 1.00
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
S 3 1.00
15.5396160 -0.1107775
3.5999336 -0.1480263
1.0137618 1.1307670
S 1 1.00
0.2700058 1.0000000
P 3 1.00
15.5396160 0.0708743
3.5999336 0.3397528
1.0137618 0.7271586
P 1 1.00
0.2700058 1.0000000
D 1 1.00
0.8000000 1.0000000
2 6
S 6 1.00
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
S 3 1.00
15.5396160 -0.1107775
3.5999336 -0.1480263
1.0137618 1.1307670
S 1 1.00
0.2700058 1.0000000
P 3 1.00
15.5396160 0.0708743
3.5999336 0.3397528
1.0137618 0.7271586
P 1 1.00
0.2700058 1.0000000
D 1 1.00
0.8000000 1.0000000
3 6
S 6 1.00
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
S 3 1.00
15.5396160 -0.1107775
3.5999336 -0.1480263
1.0137618 1.1307670
S 1 1.00
0.2700058 1.0000000
P 3 1.00
15.5396160 0.0708743
3.5999336 0.3397528
1.0137618 0.7271586
P 1 1.00
0.2700058 1.0000000
D 1 1.00
0.8000000 1.0000000

87
examples/basis.O3.VDZ
View File

@ -1,87 +0,0 @@
1 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
2 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
3 6
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000

4
examples/molecule.B+
View File

@ -1,4 +0,0 @@
# nAt nEl nCore nRyd
1 4 0 0
# Znuc x y z
5. 0.0 0.0 0.0

8
examples/molecule.BH
View File

@ -1,5 +1,5 @@
# nAt nEl nCore nRyd
2 6 2 0
# nAt nEla nElb nCore nRyd
2 3 3 0 0
# Znuc x y z
1. 0. 0. 0.
5. 0. 0. 2.3281424179
H 0. 0. 0.
B 0. 0. 2.3281424179

8
examples/molecule.BN
View File

@ -1,5 +1,5 @@
# nAt nEl nCore nRyd
2 12 0 0
# nAt nEla nElb nCore nRyd
2 6 6 0 0
# Znuc x y z
5. 0. 0. 0.
7. 0. 0. 2.420738991
B 0. 0. 0.
N 0. 0. 2.420738991

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