LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00
Code Releases Activity
26cec28a31
quack/examples/basis.butadiene.cc-pvdz

173 lines
6.0 KiB
Plaintext
Raw Normal View History

more examples
2020-04-23 23:14:14 +02:00
1 6
S 8
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
S 8
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1
1 0.1596000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1
1 0.1517000 1.0000000
D 1
1 0.5500000 1.0000000
2 6
S 8
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
S 8
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1
1 0.1596000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1
1 0.1517000 1.0000000
D 1
1 0.5500000 1.0000000
3 6
S 8
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
S 8
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1
1 0.1596000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1
1 0.1517000 1.0000000
D 1
1 0.5500000 1.0000000
4 6
S 8
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
S 8
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1
1 0.1596000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1
1 0.1517000 1.0000000
D 1
1 0.5500000 1.0000000
5 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
6 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
7 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
8 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
9 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
10 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
Copy Permalink