scholarly journals Erratum: “Targeting excited states in all-trans polyenes with electron-pair states” [J. Chem. Phys. 145, 234105 (2016)]

2017 ◽  
Vol 147 (13) ◽  
pp. 139901 ◽  
Author(s):  
Katharina Boguslawski
Keyword(s):  
Excited States ◽  
Electron Pair ◽  
Chem Phys

scholarly journals Low-Cost Molecular Excited States from a State-Averaged Resonating Hartree-Fock Approach

2019 ◽  
Author(s):  
Jacob Nite ◽  
Carlos A. Jimenez-Hoyos
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Low Cost ◽  
Computational Cost ◽  
Mean Field ◽  
Chem Phys ◽  
Spin Projection ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Orbital Relaxation

Quantum chemistry methods that describe excited states on the same footing as the ground state are generally scarce. In previous work, Gill et al. (J. Phys. Chem. A 112, 13164 (2008)) and later Sundstrom and Head-Gordon (J. Chem. Phys. 140, 114103 (2014)) considered excited states resulting from a non-orthogonal configuration interaction (NOCI) on stationary solutions of the Hartree–Fock equations. We build upon those contributions and present the state-averaged resonating Hartree–Fock (sa-ResHF) method, which differs from NOCI in that spin-projection and orbital relaxation effects are incorporated from the onset. Our results in a set of small molecules (alanine, formaldehyde, acetaldehyde, acetone, formamide, and ethylene) suggest that sa-ResHF excitation energies are a notable improvement over configuration interaction singles (CIS), at a mean-field computational cost. The orbital relaxation in sa-ResHF, in the presence of a spin-projection operator, generally results in excitation energies that are closer to the experimental values than the corresponding NOCI ones.

scholarly journals Low-Cost Molecular Excited States from a State-Averaged Resonating Hartree-Fock Approach

2019 ◽  
Author(s):  
Jacob Nite ◽  
Carlos A. Jimenez-Hoyos
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Low Cost ◽  
Computational Cost ◽  
Mean Field ◽  
Chem Phys ◽  
Spin Projection ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Orbital Relaxation

Quantum chemistry methods that describe excited states on the same footing as the ground state are generally scarce. In previous work, Gill et al. (J. Phys. Chem. A 112, 13164 (2008)) and later Sundstrom and Head-Gordon (J. Chem. Phys. 140, 114103 (2014)) considered excited states resulting from a non-orthogonal configuration interaction (NOCI) on stationary solutions of the Hartree–Fock equations. We build upon those contributions and present the state-averaged resonating Hartree–Fock (sa-ResHF) method, which differs from NOCI in that spin-projection and orbital relaxation effects are incorporated from the onset. Our results in a set of small molecules (alanine, formaldehyde, acetaldehyde, acetone, formamide, and ethylene) suggest that sa-ResHF excitation energies are a notable improvement over configuration interaction singles (CIS), at a mean-field computational cost. The orbital relaxation in sa-ResHF, in the presence of a spin-projection operator, generally results in excitation energies that are closer to the experimental values than the corresponding NOCI ones.

scholarly journals Erratum: “A class IV charge model for molecular excited states” [J. Chem. Phys. 110, 724 (1999)]

1999 ◽  
Vol 111 (12) ◽  
pp. 5624-5624
Author(s):  
Jiabo Li ◽  
Brian Williams ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Excited States ◽  
Chem Phys ◽  
Charge Model ◽  
Class Iv ◽  
Molecular Excited States

scholarly journals Erratum: Electronic excited states transport and trapping in solution [J. Chem. Phys. 71, 2015 (1982)]

1982 ◽  
Vol 77 (2) ◽  
pp. 1079-1079 ◽  
Author(s):  
Roger F. Loring ◽  
Hans C. Andersen ◽  
M. D. Fayer
Keyword(s):  
Excited States ◽  
Chem Phys ◽  
Electronic Excited States

scholarly journals Correction: Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

2020 ◽  
Vol 22 (6) ◽  
pp. 3744-3747 ◽  
Author(s):  
Marta L. Vidal ◽  
Anna I. Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Photoelectron Spectroscopy ◽  
Chem Phys ◽  
X Ray ◽  
Phys Chem Chem Phys

Correction for ‘Dyson Orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states’ by M. L. Vidal et al., Phys. Chem. Chem. Phys., 2020, DOI: 10.1039/C9CP03695D

scholarly journals Hylleraas-Configuration Interaction (Hy-CI) Non-Relativistic Energies for the 3 1S, 4 1S, 5 1S, 6 1S, and 7 1S Excited States of the Beryllium Atom

2020 ◽  
Vol 125 ◽  
Author(s):  
James S. Sims
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Ground States ◽  
Chem Phys ◽  
Isoelectronic Sequence ◽  
Variational Calculations

In a previous work Sims and Hagstrom [J Chem Phys 140,224312(2014)] reported Hylleraas-configuration interaction (Hy-CI) method variational calculations for the 1S ground states of the beryllium isoelectronic sequence with an estimated accuracy of 10 to 20 nanohartrees (nHa). In this work the calculations have been extended to the five higher states of the neutral beryllium atom, 3 1S, 4 1S, 5 1S, 6 1S, and 7 1S. The best non-relativistic energies obtained for these states are -14.4182 4034 6, -14.3700 8789 0, -14.3515 1167 6, -14.3424 0357 8, and -14.3372 6649 96 Ha, respectively. The 6 1S result is superior to the known reference energy for that state, while for the 7 1S state there is no other comparable calculation.

Sign in / Sign up

Export Citation Format

Share Document