Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies-Reference-Cited by-同舟云学术

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

Published:2010-06-16 Issue:7 Volume:6 Page:2115-2125
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Biczysko Malgorzata¹,Panek Pawel¹,Scalmani Giovanni¹,Bloino Julien¹,Barone Vincenzo¹

Affiliation:

1. Scuola Normale Superiore, piazza dei Cavalieri 7, 56126 Pisa, Italy, Dipartimento di Chimica “Paolo Corradini” and CR-INSTM Village Università di Napoli Federico II, Complesso Univ. Monte S. Angelo, via Cintia, 80126 Napoli, Italy, Faculty of Chemistry, University of Wroclaw, ul. Joliot-Curie 14, 50-383 Wroclaw, Poland, Gaussian, Inc., 340 Quinnipiac St., Bldg 40, Wallingford, Connecticut 06492, and Istituto Nazionale di Fisica Nucleare (INFN), Sezione di Pisa, Pisa, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100212p

Reference94 articles.

1. A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states

2. Variational calculations of HBN energy levels in the X 2Π and A 2Σ+ states

3. A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations

4. The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases

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