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MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from others;, for more information see http://www.tc.bham.ac.uk/molpro
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MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from others;for more information see http://www.tc.bham.ac.uk/molpro
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21
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25
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85037178748
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The K valence basis set used for potassium consisted of the (Formula presented) uncontracted Gaussian-type basis functions of exponents (Formula presented)—8.192, 4.096, 2.048, 1.024, 0.512, 0.256, 0.128, 0.064, 0.032, 0.016, 0.008;, (Formula presented)—15.0, 2.56, 1.28, 0.64, 0.32, 0.16, 0.08, 0.04, 0.006;, (Formula presented)—2.43, 0.81, 0.27, 0.09, 0.03;, (Formula presented)—0.08
-
The K valence basis set used for potassium consisted of the (Formula presented) uncontracted Gaussian-type basis functions of exponents (Formula presented)—8.192, 4.096, 2.048, 1.024, 0.512, 0.256, 0.128, 0.064, 0.032, 0.016, 0.008;(Formula presented)—15.0, 2.56, 1.28, 0.64, 0.32, 0.16, 0.08, 0.04, 0.006;(Formula presented)—2.43, 0.81, 0.27, 0.09, 0.03;(Formula presented)—0.08.
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26
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85037254674
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The Rb valence basis set used for potassium consisted of the 11s9p5d1f uncontracted Gaussian-type basis functions of exponents s—25.0, 10.0, 4.0, 1.6, 0.64, 0.256, 0.1024, 0.040 96, 0.016 384, 0.006 553 6, 0.002 621 44;, p—15.0, 2.838 138, 1.371 168, 0.6624, 0.32, 0.154 589, 0.074 680 9, 0.036 077 7, 0.006;, d—1.35, 0.45, 0.15, 0.05, 0.016 667;, f—0.07
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The Rb valence basis set used for potassium consisted of the 11s9p5d1f uncontracted Gaussian-type basis functions of exponents s—25.0, 10.0, 4.0, 1.6, 0.64, 0.256, 0.1024, 0.040 96, 0.016 384, 0.006 553 6, 0.002 621 44;p—15.0, 2.838 138, 1.371 168, 0.6624, 0.32, 0.154 589, 0.074 680 9, 0.036 077 7, 0.006;d—1.35, 0.45, 0.15, 0.05, 0.016 667;f—0.07.
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27
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85037249017
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The Cs valence basis set used for potassium consisted of the 11s9p5d1f uncontracted Gaussian-type basis functions of exponents s—52.508 541, 18.106 394, 6.243 584, 2.152 960, 0.7424, 0.256, 0.088 275 9, 0.030 440 0, 0.010 496 5, 0.003 619 49, 0.001 248 10;, p—15.0, 3.070 625, 1.445, 0.68, 0.32, 0.150 588, 0.051 927 0, 0.017 905 9, 0.006;, d—0.9, 0.3, 0.1, 0.033 333 3, 0.011 111 1;, f—0.07
-
The Cs valence basis set used for potassium consisted of the 11s9p5d1f uncontracted Gaussian-type basis functions of exponents s—52.508 541, 18.106 394, 6.243 584, 2.152 960, 0.7424, 0.256, 0.088 275 9, 0.030 440 0, 0.010 496 5, 0.003 619 49, 0.001 248 10;p—15.0, 3.070 625, 1.445, 0.68, 0.32, 0.150 588, 0.051 927 0, 0.017 905 9, 0.006;d—0.9, 0.3, 0.1, 0.033 333 3, 0.011 111 1;f—0.07.
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