Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne-Reference-Cited by-同舟云学术

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

Published:2012-05-04 Issue:6 Volume:8 Page:1952-1962
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Coccia Emanuele¹,Chernomor Olga²,Barborini Matteo²,Sorella Sandro³,Guidoni Leonardo¹

Affiliation:

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

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300171q

Reference64 articles.

1. Accurateab initiostudy of acetylene Vibrational and rotational corrections to electrical properties

2. Monte Carlo Methods in Ab Initio Quantum Chemistry

3. Quantum Monte Carlo simulations of solids

4. Path integrals in the theory of condensed helium

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