AN APPLICATION OF THE EQUATION-OF-MOTION COUPLED-CLUSTER METHOD TO THE EXCITED-STATES OF FORMALDEHYDE, ACETALDEHYDE, AND ACETONE

Authors
GWALTNEY SR BARTLETT RJ
Citation
Sr. Gwaltney et Rj. Bartlett, AN APPLICATION OF THE EQUATION-OF-MOTION COUPLED-CLUSTER METHOD TO THE EXCITED-STATES OF FORMALDEHYDE, ACETALDEHYDE, AND ACETONE, Chemical physics letters, 241(1-2), 1995, pp. 26-32
Citations number
35
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
241
Issue
1-2
Year of publication
1995
Pages
26 - 32
Database
ISI
SICI code
0009-2614(1995)241:1-2<26:AAOTEC>2.0.ZU;2-P
Abstract
The equation-of-motion coupled cluster method is used to describe the electronic excitation spectra of the model carbonyl compounds, formald ehyde, acetaldehyde, and acetone. For the first few valence states and for the n = 3 Rydborg states, the average error for the vertical exci tation energies is 0.08 eV.