Excitation energies from time-dependent generalized valence bond method
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| 003 | CHVBK | ||
| 005 | 20210128100452.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151001xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1718-3 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1718-3 | ||
| 245 | 0 | 0 | |a Excitation energies from time-dependent generalized valence bond method |h [Elektronische Daten] |c [Koushik Chatterjee, Katarzyna Pernal] |
| 520 | 3 | |a A generalized valence bond perfect-pairing (GVB-PP) wavefunction has been extensively used in computational chemistry methods due to its multiconfigurational character, which captures in an inexpensive way static electron correlation. GVB-PP has been mostly applied to ground states and not much is known about its performance in predicting electronic spectra of molecules. Here, we present the formalism based on the time-dependent linear response theory which provides excitation energies from the GVB-PP ground-state wavefunction. The accuracy of the excitation energy dissociation curves parallels that of the TD-HF method around ground-state equilibrium geometries of the investigated molecules. For stretched-bond molecules, when TD-HF breaks down, the proposed TD-GVB method remains reliable. TD-GVB may therefore serve as a useful and inexpensive tool for exploring potential energy surfaces of excited states of molecules. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Generalized valence bond |2 nationallicence | |
| 690 | 7 | |a Time-dependent linear response |2 nationallicence | |
| 690 | 7 | |a Excitation energy |2 nationallicence | |
| 700 | 1 | |a Chatterjee |D Koushik |u Faculty of Chemistry, Lodz University of Technology, ul. Zeromskiego 116, 90-924, Lodz, Poland |4 aut | |
| 700 | 1 | |a Pernal |D Katarzyna |u Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924, Lodz, Poland |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/10(2015-10-01), 1-9 |x 1432-881X |q 134:10<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1718-3 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1718-3 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chatterjee |D Koushik |u Faculty of Chemistry, Lodz University of Technology, ul. Zeromskiego 116, 90-924, Lodz, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pernal |D Katarzyna |u Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924, Lodz, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/10(2015-10-01), 1-9 |x 1432-881X |q 134:10<1 |1 2015 |2 134 |o 214 | ||