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42 lines
1.6 KiB
Text
42 lines
1.6 KiB
Text
################################################################################
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#
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# OT Basis set FOR BENCHMARKING ONLY !!!!!!!!!!!
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# It is not likely that these basis sets give accurate results
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# (we would have been too lucky)
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#
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################################################################################
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H SZV-GTH-PADE
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1
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1 0 0 4 1
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8.3744350009 -0.0238943732
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1.8058681460 -0.1397943259
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0.4852531032 -0.2530970874
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0.1658235797 -0.6955307423
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#
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O SZV-GTH-PADE
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1
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2 0 1 4 1 1
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8.3044042305 0.1510163077 -0.0995678047
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2.4579452461 -0.0393193874 -0.3011430914
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0.7597363524 -0.6971729792 -0.4750852730
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0.2136387585 -0.3841125601 -0.3798775565
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H TZV2P-GTH-PADE
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2
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1 0 0 4 3
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8.3744350009 -0.0238943732 0.0000000000 0.0
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1.8058681460 -0.1397943259 0.0000000000 0.0
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0.4852531032 -0.2530970874 0.0000000000 1.0
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0.1658235797 -0.6955307423 1.0000000000 0.0
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2 1 1 2 2
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0.9500000000 0.0000000000 1.0
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0.2700000000 1.0000000000 0.0
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O TZV2P-GTH-PADE
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2
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2 0 1 4 3 3
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8.3044042305 0.1510163077 0.0000000000 0.0 -0.0995678047 0.0000000000 0.0
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2.4579452461 -0.0393193874 0.0000000000 0.0 -0.3011430914 0.0000000000 0.0
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0.7597363524 -0.6971729792 0.0000000000 1.0 -0.4750852730 0.0000000000 1.0
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0.2136387585 -0.3841125601 1.0000000000 0.0 -0.3798775565 1.0000000000 0.0
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3 2 2 2 2
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1.4000000000 1.0000000000 0.0
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0.4000000000 0.0000000000 1.0
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