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Coccia E, Chernomor O, Barborini M, et al. Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne. J Chem Theory Comput. 2012;8(6):1952-62doi: 10.1021/ct300171q.
Coccia, E., Chernomor, O., Barborini, M., Sorella, S., & Guidoni, L. (2012). Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne. Journal of chemical theory and computation, 8(6), 1952-62. https://doi.org/10.1021/ct300171q
Coccia, Emanuele, et al. "Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne." Journal of chemical theory and computation vol. 8,6 (2012): 1952-62. doi: https://doi.org/10.1021/ct300171q
Coccia E, Chernomor O, Barborini M, Sorella S, Guidoni L. Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne. J Chem Theory Comput. 2012 Jun 12;8(6):1952-62. doi: 10.1021/ct300171q. Epub 2012 May 04. PMID: 26593830.
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J Chem Theory Comput. 2012 Jun 12;8(6):1952-62. doi: 10.1021/ct300171q. Epub 2012 May 04.

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne.

Journal of chemical theory and computation

Emanuele Coccia, Olga Chernomor, Matteo Barborini, Sandro Sorella, Leonardo Guidoni

Affiliations

  1. Dipartimento di Scienze Fisiche e Chimiche, Universitá degli Studi dell'Aquila , via Vetoio (Coppito), 67100, L'Aquila, Italy.
  2. Università Degli Studi de L'Aquila , Dipartimento di Matematica Pura ed Applicata, via Vetoio (Coppito 1), 67100 L'Aquila, Italy.
  3. Scuola Internazionale Superiore di Studi Avanzati (SISSA) and Democritos National Simulation Center, Istituto Officina dei Materiali del CNR , via Bonomea 265, 34136 Trieste, Italy.

PMID: 26593830 DOI: 10.1021/ct300171q

Abstract

We used Quantum Monte Carlo (QMC) methods to study the polarizability and the quadrupole moment of the ethyne molecule using the Jastrow-Antisymmetrised Geminal Power (JAGP) wave function, a compact and strongly correlated variational ansatz. The compactness of the functional form and the full optimization of all its variational parameters, including linear and exponential coefficients in atomic orbitals, allow us to observe a fast convergence of the electrical properties with the size of the atomic and Jastrow basis sets. Both variational results on isotropic polarizability and quadrupole moment based on Gaussian type and Slater type basis sets are very close to the Lattice Regularized Diffusion Monte Carlo values and in very good agreement with experimental data and with other quantum chemistry calculations. We also study the electronic density along the C≡C and C-H bonds by introducing a generalization for molecular systems of the small-variance improved estimator of the electronic density proposed by Assaraf et al. (Assaraf, R.; Caffarel, M.; Scemama, A. Phys. Rev. E, 2007, 75, 035701).

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