1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42
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################################################################################
#
# OT Basis set FOR BENCHMARKING ONLY !!!!!!!!!!!
# It is not likely that these basis sets give accurate results
# (we would have been too lucky)
#
################################################################################
H SZV-GTH-PADE
1
1 0 0 4 1
8.3744350009 -0.0238943732
1.8058681460 -0.1397943259
0.4852531032 -0.2530970874
0.1658235797 -0.6955307423
#
O SZV-GTH-PADE
1
2 0 1 4 1 1
8.3044042305 0.1510163077 -0.0995678047
2.4579452461 -0.0393193874 -0.3011430914
0.7597363524 -0.6971729792 -0.4750852730
0.2136387585 -0.3841125601 -0.3798775565
H TZV2P-GTH-PADE
2
1 0 0 4 3
8.3744350009 -0.0238943732 0.0000000000 0.0
1.8058681460 -0.1397943259 0.0000000000 0.0
0.4852531032 -0.2530970874 0.0000000000 1.0
0.1658235797 -0.6955307423 1.0000000000 0.0
2 1 1 2 2
0.9500000000 0.0000000000 1.0
0.2700000000 1.0000000000 0.0
O TZV2P-GTH-PADE
2
2 0 1 4 3 3
8.3044042305 0.1510163077 0.0000000000 0.0 -0.0995678047 0.0000000000 0.0
2.4579452461 -0.0393193874 0.0000000000 0.0 -0.3011430914 0.0000000000 0.0
0.7597363524 -0.6971729792 0.0000000000 1.0 -0.4750852730 0.0000000000 1.0
0.2136387585 -0.3841125601 1.0000000000 0.0 -0.3798775565 1.0000000000 0.0
3 2 2 2 2
1.4000000000 1.0000000000 0.0
0.4000000000 0.0000000000 1.0
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