On the systematic optimization of new basis sets of Gaussian-type functions for calculations on ozone
Keyword(s):
We report the design of new Gaussian-type basis sets for ozone. Our computational approach to the optimization of new basis sets takes into account the non-equivalence of the atomic centers of the molecule. We have employed substrates of various sizes. We show that the choice of d-GTF exponents is a non-trivial matter. The designed basis sets should be useful in electric property and intermolecular interaction studies involving the ozone molecule.
2000 ◽
Vol 104
(6)
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pp. 499-506
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1986 ◽
Vol 135
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pp. 135-140
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2009 ◽
Vol 18
(S14)
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pp. 93-106
2004 ◽
Vol 120
(13)
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pp. 5938-5945
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1993 ◽
Vol 98
(11)
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pp. 8742-8748
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2010 ◽
Vol 133
(3)
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pp. 034111
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2017 ◽
Vol 147
(24)
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pp. 244108
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2005 ◽
Vol 753
(1-3)
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pp. 147-153
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