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Pierre-Francois Loos 2020-04-16 17:02:57 +02:00
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111
examples/basis.HNO.aug-cc-pvtz Normal file
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1 9
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P 1
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P 1
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P 1
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F 1
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45
examples/basis.He.aug-cc-pv5z Normal file
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@ -0,0 +1,45 @@
1 20
S 4
1 1145.0000000 0.0003590
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3 39.0700000 0.0142510
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1 3.5660000 1.0000000
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S 1
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S 1
1 0.0466400 1.0000000
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P 1
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P 1
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P 1
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D 1
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D 1
1 0.9140000 1.0000000
D 1
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F 1
1 5.4110000 1.0000000
F 1
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F 1
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G 1
1 0.7899000 1.0000000

14
examples/basis.He.aug-cc-pvdz Normal file
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@ -0,0 +1,14 @@
1 5
S 3
1 38.3600000 0.0238090
2 5.7700000 0.1548910
3 1.2400000 0.4699870
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1 0.2976000 1.0000000
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33
examples/basis.He.aug-cc-pvqz Normal file
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@ -0,0 +1,33 @@
1 14
S 4
1 528.5000000 0.0009400
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3 18.0500000 0.0359750
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S 1
1 1.6090000 1.0000000
S 1
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S 1
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P 1
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D 1
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F 1
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24
examples/basis.He.aug-cc-pvtz Normal file
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@ -0,0 +1,24 @@
1 9
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 1
1 0.6669000 1.0000000
S 1
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S 1
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P 1
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P 1
1 0.7580000 1.0000000
P 1
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1 1.9650000 1.0000000
D 1
1 0.4592000 1.0000000

35
examples/basis.He.cc-pv5z Normal file
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@ -0,0 +1,35 @@
1 15
S 4
1 1145.0000000 0.0003590
2 171.7000000 0.0027710
3 39.0700000 0.0142510
4 11.0400000 0.0555660
S 1
1 3.5660000 1.0000000
S 1
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S 1
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P 1
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P 1
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D 1
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D 1
1 2.6470000 1.0000000
D 1
1 0.9140000 1.0000000
F 1
1 5.4110000 1.0000000
F 1
1 1.7070000 1.0000000
G 1
1 3.4300000 1.0000000

25
examples/basis.He.cc-pvqz Normal file
View File

@ -0,0 +1,25 @@
1 10
S 4
1 528.5000000 0.0009400
2 79.3100000 0.0072140
3 18.0500000 0.0359750
4 5.0850000 0.1277820
S 1
1 1.6090000 1.0000000
S 1
1 0.5363000 1.0000000
S 1
1 0.1833000 1.0000000
P 1
1 5.9940000 1.0000000
P 1
1 1.7450000 1.0000000
P 1
1 0.5600000 1.0000000
D 1
1 4.2990000 1.0000000
D 1
1 1.2230000 1.0000000
F 1
1 2.6800000 1.0000000

54
examples/basis.He.d-aug-cc-pv5z Normal file
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@ -0,0 +1,54 @@
1 25
S 4
1 1145.0000000 0.0003590
2 171.7000000 0.0027710
3 39.0700000 0.0142510
4 11.0400000 0.0555660
S 1
1 3.5660000 1.0000000
S 1
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S 1
1 0.4473000 1.0000000
S 1
1 0.1640000 1.0000000
S 1
1 0.0466400 1.0000000
S 1
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P 1
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P 1
1 3.6270000 1.0000000
P 1
1 1.2960000 1.0000000
P 1
1 0.4630000 1.0000000
P 1
1 0.1400000 1.0000000
P 1
1 0.0423000 1.0000000
D 1
1 7.6660000 1.0000000
D 1
1 2.6470000 1.0000000
D 1
1 0.9140000 1.0000000
D 1
1 0.2892000 1.0000000
D 1
1 0.0915000 1.0000000
F 1
1 5.4110000 1.0000000
F 1
1 1.7070000 1.0000000
F 1
1 0.5345000 1.0000000
F 1
1 0.1670000 1.0000000
G 1
1 3.4300000 1.0000000
G 1
1 0.7899000 1.0000000
G 1
1 0.1820000 1.0000000

18
examples/basis.He.d-aug-cc-pvdz Normal file
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@ -0,0 +1,18 @@
1 7
S 3
1 38.3600000 0.0238090
2 5.7700000 0.1548910
3 1.2400000 0.4699870
S 1
1 0.2976000 1.0000000
S 1
1 0.0725500 1.0000000
S 1
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P 1
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P 1
1 0.0480000 1.0000000

41
examples/basis.He.d-aug-cc-pvqz Normal file
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@ -0,0 +1,41 @@
1 18
S 4
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S 1
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S 1
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S 1
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S 1
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P 1
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P 1
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P 1
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D 1
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D 1
1 1.2230000 1.0000000
D 1
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D 1
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F 1
1 2.6800000 1.0000000
F 1
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F 1
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29
examples/basis.He.d-aug-cc-pvtz Normal file
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@ -0,0 +1,29 @@
1 12
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 1
1 0.6669000 1.0000000
S 1
1 0.2089000 1.0000000
S 1
1 0.0513800 1.0000000
S 1
1 0.0126000 1.0000000
P 1
1 3.0440000 1.0000000
P 1
1 0.7580000 1.0000000
P 1
1 0.1993000 1.0000000
P 1
1 0.0524000 1.0000000
D 1
1 1.9650000 1.0000000
D 1
1 0.4592000 1.0000000
D 1
1 0.1070000 1.0000000

70
examples/basis.LiF.aug-cc-pvdz Normal file
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@ -0,0 +1,70 @@
1 9
S 8
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
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8 0.0734500 0.0097510
S 8
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2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
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S 1
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S 1
1 0.0086400 1.0000000
P 3
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
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P 1
1 0.0057900 1.0000000
D 1
1 0.1239000 1.0000000
D 1
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S 8
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P 3
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3 1.3470000 0.5085210
P 1
1 0.3471000 1.0000000
P 1
1 0.0850200 1.0000000
D 1
1 1.6400000 1.0000000
D 1
1 0.4640000 1.0000000

30
examples/basis.Ne.cc-pvdz Normal file
View File

@ -0,0 +1,30 @@
1 6
S 8
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
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S 8
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3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
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6 20.4200000 -0.1752270
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P 3
1 28.3900000 0.0460870
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51
examples/basis.Ne.cc-pvqz Normal file
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@ -0,0 +1,51 @@
1 15
S 9
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3 3399.0000000 0.0035180
4 958.9000000 0.0146670
5 311.2000000 0.0509620
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P 3
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P 1
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P 1
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P 1
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D 1
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F 1
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F 1
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G 1
1 2.9830000 1.0000000

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

6
examples/molecule.HNO Normal file
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@ -0,0 +1,6 @@
# nAt nEla nElb nCore nRyd
3 8 8 0 0
# Znuc x y z
H 1.18163475 0.00000000 -1.17386890
N -0.44776863 0.00000000 -0.03589263
O 0.21099695 0.00000000 2.15462460

6
examples/molecule.HNO++ Normal file
View File

@ -0,0 +1,6 @@
# nAt nEla nElb nCore nRyd
3 7 7 0 0
# Znuc x y z
H 1.18163475 0.00000000 -1.17386890
N -0.44776863 0.00000000 -0.03589263
O 0.21099695 0.00000000 2.15462460