LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-01 09:05:53 +01:00
Code Issues Releases Wiki Activity
a71c08be3d
quantum_package/data/basis/chipman-dzp

171 lines
4.8 KiB
Plaintext
Raw Normal View History

added tests for all_1h_1p
2016-02-16 12:34:04 +01:00
HYDROGEN
S 3
1 127.9500000 0.0107360
2 19.2406000 0.1195440
3 2.8992000 0.9264160
S 1
1 0.6534000 1.0000000
S 1
1 0.1776000 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 1.0000000 1.0000000
BORON
S 5
1 2788.4100000 0.0021220
2 419.0390000 0.0161710
3 96.4683000 0.0783560
4 28.0694000 0.2632500
5 9.3760000 0.5967290
S 1
1 1.3057000 1.0000000
S 1
1 3.4062000 1.0000000
S 1
1 0.3245000 1.0000000
S 1
1 0.1022000 1.0000000
S 1
1 0.0330000 1.0000000
P 4
1 11.3413000 0.0179870
2 2.4360000 0.1103390
3 0.6836000 0.3831110
4 0.2134000 0.6478600
P 1
1 0.0701000 1.0000000
P 1
1 0.0226000 1.0000000
D 1
1 0.1600000 1.0000000
D 1
1 0.6400000 1.0000000
CARBON
S 5
1 5909.4400000 0.0020040
2 887.4510000 0.0153100
3 204.7490000 0.0742930
4 59.8376000 0.2533640
5 19.9981000 0.6005760
S 1
1 2.6860000 1.0000000
S 1
1 7.1927000 1.0000000
S 1
1 0.7000000 1.0000000
S 1
1 0.2133000 1.0000000
S 1
1 0.0667000 1.0000000
P 4
1 26.7860000 0.0182570
2 5.9564000 0.1164070
3 1.7074000 0.3901110
4 0.5314000 0.6372210
P 1
1 0.1654000 1.0000000
P 1
1 0.0517000 1.0000000
D 1
1 0.3700000 1.0000000
D 1
1 1.4800000 1.0000000
NITROGEN
S 5
1 5909.4400000 0.0020040
2 887.4510000 0.0153100
3 204.7490000 0.0742930
4 59.8376000 0.2533640
5 19.9981000 0.6005760
S 1
1 2.6860000 1.0000000
S 1
1 7.1927000 1.0000000
S 1
1 0.7000000 1.0000000
S 1
1 0.2133000 1.0000000
S 1
1 0.0667000 1.0000000
P 4
1 26.7860000 0.0182570
2 5.9564000 0.1164070
3 1.7074000 0.3901110
4 0.5314000 0.6372210
P 1
1 0.1654000 1.0000000
P 1
1 0.0517000 1.0000000
D 1
1 0.3700000 1.0000000
D 1
1 1.4800000 1.0000000
OXYGEN
S 5
1 7816.5400000 0.0020310
2 1175.8200000 0.0154360
3 273.1880000 0.0737710
4 81.1696000 0.2476060
5 27.1836000 0.6118320
S 1
1 3.4136000 1.0000000
S 1
1 9.5322000 1.0000000
S 1
1 0.9398000 1.0000000
S 1
1 0.2846000 1.0000000
S 1
1 0.0862000 1.0000000
P 4
1 35.1832000 0.0195800
2 7.9040000 0.1241890
3 2.3051000 0.3947270
4 0.7171000 0.6273750
P 1
1 0.2137000 1.0000000
P 1
1 0.0648000 1.0000000
D 1
1 0.5500000 1.0000000
D 1
1 2.2000000 1.0000000
FLUORINE
S 5
1 9994.7900000 0.0020170
2 1506.0300000 0.0152950
3 350.2690000 0.0731100
4 104.0530000 0.2464200
5 34.8432000 0.6125930
S 1
1 4.3688000 1.0000000
S 1
1 12.2164000 1.0000000
S 1
1 1.2078000 1.0000000
S 1
1 0.3634000 1.0000000
S 1
1 0.1101000 1.0000000
P 4
1 44.3555000 0.0208680
2 10.0820000 0.1300920
3 2.9959000 0.3962190
4 0.9383000 0.6203680
P 1
1 0.2733000 1.0000000
P 1
1 0.0828000 1.0000000
D 1
1 0.6650000 1.0000000
D 1
1 2.6600000 1.0000000
Missing empty lines at end of basis sets
2016-09-20 09:49:20 +02:00
Reference in New Issue Copy Permalink