A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets-Reference-Cited by-同舟云学术

A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets

Published:2002-03-30 Issue:16 Volume:106 Page:4192-4199
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Wiberg Kenneth B.¹,de Oliveira Anselmo E.¹,Trucks Gary¹

Affiliation:

1. Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107 and Gaussian Inc, 140 Washington Avenue, North Haven, Connecticut 06473

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp014123x

Reference88 articles.

1. Second-order perturbation theory with a CASSCF reference function

2. Individualized configuration selection in CI calculations with subsequent energy extrapolation

3. A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces

4. Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

5. Excited states of carbonyl compounds. 1. Formaldehyde and acetaldehyde

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