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Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H2O, CH4, and NH3 according to the TDHF theory

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Abstract.

The performance of STO basis sets for the ab initio estimation of the nonlinear electromagnetic response properties of molecules, in terms of a time-dependent Hartree–Fock procedure, is investigated. Applications to the case of the first dynamic hyperpolarizability of three simple polyatomics (H2O, CH4, NH3) adopting several extended basis sets are reported and discussed. Independent estimates for the observables investigated obtained by the same approach in terms of Gaussian basis sets are confronted with our findings in the search for recipes of possible utility.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Bari, Campus Universitario, 70126, Bari, Italy

    Ugo T. Lamanna

  2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 , Pisa, Italy

    Carla Guidotti & Giovanni P. Arrighini

  3. Istituto per i Processi Chimico-Fisici del CNR, Via G. Moruzzi 1, 56124 , Pisa, Italy

    Ugo T. Lamanna & Nicola Durante

Authors
  1. Ugo T. Lamanna
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  2. Carla Guidotti
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  3. Nicola Durante
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  4. Giovanni P. Arrighini
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Corresponding author

Correspondence to Ugo T. Lamanna.

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Acknowledgements This research has been partially supported by funds provided by the Italian Consiglio Nazionale delle Ricerche (contribution n. CTB 00.00650.PF34) and Pisa University (fondi di Ateneo, ex 60%, years 2001–2002).

Contribution to the Jacopo Tomasi Honorary Issue

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Lamanna, U., Guidotti, C., Durante, N. et al. Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H2O, CH4, and NH3 according to the TDHF theory. Theor Chem Acc 111, 414–421 (2004). https://doi.org/10.1007/s00214-003-0543-2

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  • DOI: https://doi.org/10.1007/s00214-003-0543-2

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