Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces-Reference-Cited by-同舟云学术

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Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

Published:2012-10-05 Issue:11 Volume:8 Page:4204-4215
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zen Andrea¹,Zhelyazov Delyan²,Guidoni Leonardo³

Affiliation:

1. Dipartimento di Fisica, La Sapienza—Università di Roma, P.le Aldo Moro 2, 00185 Roma, Italy

2. Dipartimento di Matematica Pura ed Applicata, Università degli Studi dell′Aquila, Via Vetoio 2, 67100 L′Aquila, Italy

3. Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell′Aquila, Via Vetoio 2, 67100 L′Aquila, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300576n

Reference91 articles.

1. Ab initio calculations of vibrational spectra and their use in the identification of unusual molecules

2. Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

3. Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)

4. Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers

5. Alternative perturbation method for the molecular vibration–rotation problem

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