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Lacivita V, Rérat M, Kirtman B, et al. Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method. J Chem Phys. 2012;137(1):014103doi: 10.1063/1.4731266.
Lacivita, V., Rérat, M., Kirtman, B., Orlando, R., Ferrabone, M., & Dovesi, R. (2012). Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method. The Journal of chemical physics, 137(1), 014103. https://doi.org/10.1063/1.4731266
Lacivita, Valentina, et al. "Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method." The Journal of chemical physics vol. 137,1 (2012): 014103. doi: https://doi.org/10.1063/1.4731266
Lacivita V, Rérat M, Kirtman B, Orlando R, Ferrabone M, Dovesi R. Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method. J Chem Phys. 2012 Jul 07;137(1):014103. doi: 10.1063/1.4731266. PMID: 22779633.
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J Chem Phys. 2012 Jul 07;137(1):014103. doi: 10.1063/1.4731266.

Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method.

The Journal of chemical physics

Valentina Lacivita, Michel Rérat, Bernard Kirtman, Roberto Orlando, Matteo Ferrabone, Roberto Dovesi

Affiliations

  1. Dipartimento di Chimica, Università di Torino, and NIS-Nanostructured Interfaces and Surfaces-Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy.

PMID: 22779633 DOI: 10.1063/1.4731266

Abstract

The vibrational contribution to static and dynamic (hyper)polarizability tensors of polyacetylene are theoretically investigated. Calculations were carried out by the finite field nuclear relaxation (FF-NR) method for periodic systems, newly implemented in the CRYSTAL code, using the coupled perturbed Hartree-Fock scheme for the required electronic properties. The effect of the basis set is also explored, being particularly important for the non-periodic direction perpendicular to the polymer plane. Components requiring a finite (static) field in the longitudinal direction for evaluation by the FF-NR method were not evaluated. The extension to that case is currently being pursued. Whereas the effect on polarizabilities is relatively small, in most cases the vibrational hyperpolarizability tensor component is comparable to, or larger than the corresponding static electronic contribution.

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