PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-05 05:33:50 +01:00
Code Releases Activity

new examples

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-10-06 22:37:51 +02:00
parent a5047e9b1a
commit bf1f8ba2ca
24 changed files with 484 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

53
examples/basis.Be.AVTZ Normal file
View File

@ -0,0 +1,53 @@
1 14
S 11 1.00
6.863000D+03 2.360000D-04
1.030000D+03 1.826000D-03
2.347000D+02 9.452000D-03
6.656000D+01 3.795700D-02
2.169000D+01 1.199650D-01
7.734000D+00 2.821620D-01
2.916000D+00 4.274040D-01
1.130000D+00 2.662780D-01
2.577000D-01 1.819300D-02
1.101000D-01 -7.275000D-03
4.409000D-02 1.903000D-03
S 11 1.00
6.863000D+03 -4.300000D-05
1.030000D+03 -3.330000D-04
2.347000D+02 -1.736000D-03
6.656000D+01 -7.012000D-03
2.169000D+01 -2.312600D-02
7.734000D+00 -5.813800D-02
2.916000D+00 -1.145560D-01
1.130000D+00 -1.359080D-01
2.577000D-01 2.280260D-01
1.101000D-01 5.774410D-01
4.409000D-02 3.178730D-01
S 1 1.00
2.577000D-01 1.000000D+00
S 1 1.00
4.409000D-02 1.000000D+00
S 1 1.00
1.470000D-02 1.000000D+00
P 5 1.00
7.436000D+00 1.073600D-02
1.577000D+00 6.285400D-02
4.352000D-01 2.481800D-01
1.438000D-01 5.236990D-01
4.994000D-02 3.534250D-01
P 1 1.00
1.438000D-01 1.000000D+00
P 1 1.00
4.994000D-02 1.000000D+00
P 1 1.00
9.300000D-03 1.000000D+00
D 1 1.00
3.493000D-01 1.000000D+00
D 1 1.00
1.724000D-01 1.000000D+00
D 1 1.00
5.880000D-02 1.000000D+00
F 1 1.00
3.423000D-01 1.0000000
F 1 1.00
1.188000D-01 1.000000D+00

58
examples/basis.Be2.VDZ Normal file
View File

@ -0,0 +1,58 @@
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000
2 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000

19
examples/basis.He.VDZ.VDZ-RI Normal file
View File

@ -0,0 +1,19 @@
1 8
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00
0.2976000 1.0000000
P 1 1.00
1.2750000 1.0000000
S 1 1.00
16.985710431 1.0000000
S 1 1.00
3.5895822131 1.0000000
S 1 1.00
0.56732036282 1.0000000
P 1 1.00
5.1632496043 1.0000000
P 1 1.00
1.8631232694 1.0000000

40
examples/basis.He.VTZ.VTZ-RI Normal file
View File

@ -0,0 +1,40 @@
1 17
S 6 1.00
2.340000D+02 2.587000D-03
3.516000D+01 1.953300D-02
7.989000D+00 9.099800D-02
2.212000D+00 2.720500D-01
6.669000D-01 4.780650D-01
2.089000D-01 3.077370D-01
S 1 1.00
6.669000D-01 1.000000D+00
S 1 1.00
2.089000D-01 1.000000D+00
P 1 1.00
3.044000D+00 1.000000D+00
P 1 1.00
7.580000D-01 1.000000D+00
D 1 1.00
1.965000D+00 1.0000000
S 1 1.00
23.476785180 1.0000000
S 1 1.00
5.0583697048 1.0000000
S 1 1.00
1.1854258656 1.0000000
S 1 1.00
0.64142538607 1.0000000
S 1 1.00
0.23980749063 1.0000000
P 1 1.00
7.3694323551 1.0000000
P 1 1.00
3.5138284206 1.0000000
P 1 1.00
1.3223975385 1.0000000
P 1 1.00
0.50249792118 1.0000000
D 1 1.00
4.8572892242 1.0000000
D 1 1.00
2.4757914715 1.0000000

29
examples/basis.Li.VDZ Normal file
View File

@ -0,0 +1,29 @@
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
S 1 1.00
0.0280500 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
P 1 1.00
0.0240300 1.0000000
D 1 1.00
0.1239000 1.0000000

64
examples/basis.LiF.VDZ Normal file
View File

@ -0,0 +1,64 @@
1 6
S 9 1.00
1.469000D+03 7.660000D-04
2.205000D+02 5.892000D-03
5.026000D+01 2.967100D-02
1.424000D+01 1.091800D-01
4.581000D+00 2.827890D-01
1.580000D+00 4.531230D-01
5.640000D-01 2.747740D-01
7.345000D-02 9.751000D-03
2.805000D-02 -3.180000D-03
S 9 1.00
1.469000D+03 -1.200000D-04
2.205000D+02 -9.230000D-04
5.026000D+01 -4.689000D-03
1.424000D+01 -1.768200D-02
4.581000D+00 -4.890200D-02
1.580000D+00 -9.600900D-02
5.640000D-01 -1.363800D-01
7.345000D-02 5.751020D-01
2.805000D-02 5.176610D-01
S 1 1.00
2.805000D-02 1.000000D+00
P 4 1.00
1.534000D+00 2.278400D-02
2.749000D-01 1.391070D-01
7.362000D-02 5.003750D-01
2.403000D-02 5.084740D-01
P 1 1.00
2.403000D-02 1.000000D+00
D 1 1.00
1.144000D-01 1.0000000
2 6
S 9 1.00
1.471000D+04 7.210000D-04
2.207000D+03 5.553000D-03
5.028000D+02 2.826700D-02
1.426000D+02 1.064440D-01
4.647000D+01 2.868140D-01
1.670000D+01 4.486410D-01
6.356000D+00 2.647610D-01
1.316000D+00 1.533300D-02
3.897000D-01 -2.332000D-03
S 9 1.00
1.471000D+04 -1.650000D-04
2.207000D+03 -1.308000D-03
5.028000D+02 -6.495000D-03
1.426000D+02 -2.669100D-02
4.647000D+01 -7.369000D-02
1.670000D+01 -1.707760D-01
6.356000D+00 -1.123270D-01
1.316000D+00 5.628140D-01
3.897000D-01 5.687780D-01
S 1 1.00
3.897000D-01 1.000000D+00
P 4 1.00
2.267000D+01 4.487800D-02
4.977000D+00 2.357180D-01
1.347000D+00 5.085210D-01
3.471000D-01 4.581200D-01
P 1 1.00
3.471000D-01 1.000000D+00
D 1 1.00
1.640000D+00 1.0000000

52
examples/basis.LiH.AVDZ Normal file
View File

@ -0,0 +1,52 @@
1 9
S 9 1.00
1.469000D+03 7.660000D-04
2.205000D+02 5.892000D-03
5.026000D+01 2.967100D-02
1.424000D+01 1.091800D-01
4.581000D+00 2.827890D-01
1.580000D+00 4.531230D-01
5.640000D-01 2.747740D-01
7.345000D-02 9.751000D-03
2.805000D-02 -3.180000D-03
S 9 1.00
1.469000D+03 -1.200000D-04
2.205000D+02 -9.230000D-04
5.026000D+01 -4.689000D-03
1.424000D+01 -1.768200D-02
4.581000D+00 -4.890200D-02
1.580000D+00 -9.600900D-02
5.640000D-01 -1.363800D-01
7.345000D-02 5.751020D-01
2.805000D-02 5.176610D-01
S 1 1.00
2.805000D-02 1.000000D+00
S 1 1.00
8.600000D-03 1.000000D+00
P 4 1.00
1.534000D+00 2.278400D-02
2.749000D-01 1.391070D-01
7.362000D-02 5.003750D-01
2.403000D-02 5.084740D-01
P 1 1.00
2.403000D-02 1.000000D+00
P 1 1.00
5.800000D-03 1.000000D+00
D 1 1.00
1.144000D-01 1.0000000
D 1 1.00
7.330000D-02 1.000000D+00
2 5
S 4 1.00
1.301000D+01 1.968500D-02
1.962000D+00 1.379770D-01
4.446000D-01 4.781480D-01
1.220000D-01 5.012400D-01
S 1 1.00
1.220000D-01 1.000000D+00
S 1 1.00
0.0297400 1.0000000
P 1 1.00
7.270000D-01 1.0000000
P 1 1.00
0.1410000 1.0000000

26
examples/basis.N2.STO-3G Normal file
View File

@ -0,0 +1,26 @@
1 3
S 3 1.00
0.9910616896D+02 0.1543289673D+00
0.1805231239D+02 0.5353281423D+00
0.4885660238D+01 0.4446345422D+00
S 3 1.00
0.3780455879D+01 -0.9996722919D-01
0.8784966449D+00 0.3995128261D+00
0.2857143744D+00 0.7001154689D+00
P 3 1.00
0.3780455879D+01 0.1559162750D+00
0.8784966449D+00 0.6076837186D+00
0.2857143744D+00 0.3919573931D+00
2 3
S 3 1.00
0.9910616896D+02 0.1543289673D+00
0.1805231239D+02 0.5353281423D+00
0.4885660238D+01 0.4446345422D+00
S 3 1.00
0.3780455879D+01 -0.9996722919D-01
0.8784966449D+00 0.3995128261D+00
0.2857143744D+00 0.7001154689D+00
P 3 1.00
0.3780455879D+01 0.1559162750D+00
0.8784966449D+00 0.6076837186D+00
0.2857143744D+00 0.3919573931D+00

58
examples/basis.Ne.VQZ Normal file
View File

@ -0,0 +1,58 @@
1 15
S 12 1.00
9.992000D+04 8.600000D-05
1.496000D+04 6.690000D-04
3.399000D+03 3.518000D-03
9.589000D+02 1.466700D-02
3.112000D+02 5.096200D-02
1.117000D+02 1.437440D-01
4.332000D+01 3.045620D-01
1.780000D+01 4.001050D-01
7.503000D+00 2.186440D-01
2.337000D+00 1.866400D-02
9.001000D-01 -2.167000D-03
3.301000D-01 9.510000D-04
S 12 1.00
9.992000D+04 -2.000000D-05
1.496000D+04 -1.580000D-04
3.399000D+03 -8.240000D-04
9.589000D+02 -3.500000D-03
3.112000D+02 -1.223300D-02
1.117000D+02 -3.701700D-02
4.332000D+01 -8.611300D-02
1.780000D+01 -1.583810D-01
7.503000D+00 -1.142880D-01
2.337000D+00 2.981910D-01
9.001000D-01 5.857840D-01
3.301000D-01 2.724670D-01
S 1 1.00
2.337000D+00 1.000000D+00
S 1 1.00
9.001000D-01 1.000000D+00
S 1 1.00
3.301000D-01 1.000000D+00
P 6 1.00
9.968000D+01 6.566000D-03
2.315000D+01 4.597900D-02
7.108000D+00 1.734190D-01
2.441000D+00 3.645710D-01
8.339000D-01 4.381850D-01
2.662000D-01 2.416800D-01
P 1 1.00
2.441000D+00 1.000000D+00
P 1 1.00
8.339000D-01 1.000000D+00
P 1 1.00
2.662000D-01 1.000000D+00
D 1 1.00
6.471000D+00 1.000000D+00
D 1 1.00
2.213000D+00 1.000000D+00
D 1 1.00
7.470000D-01 1.000000D+00
F 1 1.00
4.657000D+00 1.000000D+00
F 1 1.00
1.524000D+00 1.000000D+00
G 1 1.00
2.983000D+00 1.0000000D+00

3
examples/basis.Sp.Pl0 Normal file
View File

@ -0,0 +1,3 @@
1 1
S 1 1.00
1.0000000 1.0000000

5
examples/basis.Sp.Pl1 Normal file
View File

@ -0,0 +1,5 @@
1 2
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

7
examples/basis.Sp.Pl2 Normal file
View File

@ -0,0 +1,7 @@
1 3
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

9
examples/basis.Sp.Pl3 Normal file
View File

@ -0,0 +1,9 @@
1 4
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

11
examples/basis.Sp.Pl4 Normal file
View File

@ -0,0 +1,11 @@
1 5
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

13
examples/basis.Sp.Pl5 Normal file
View File

@ -0,0 +1,13 @@
1 6
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

5
examples/molecule.Be2 Normal file
View File

@ -0,0 +1,5 @@
# 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
View File

@ -0,0 +1,4 @@
# 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
View File

@ -0,0 +1,4 @@
# 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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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