Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations
The applicability and limitations of the restricted virtual space (RVS) approximation within the algebraic-diagrammatic construction (ADC) scheme for the polarization propagator up to third order is evaluated. In RVS-ADC, not only the core but also a substantial amount of energetically high-lying vi...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
27 March 2017
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| In: |
Journal of computational chemistry
Year: 2017, Volume: 38, Issue: 17, Pages: 1528-1537 |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24794 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1002/jcc.24794 Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/jcc.24794/abstract 
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| Author Notes: | Chong Yang and Andreas Dreuw |
MARC
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| 520 | |a The applicability and limitations of the restricted virtual space (RVS) approximation within the algebraic-diagrammatic construction (ADC) scheme for the polarization propagator up to third order is evaluated. In RVS-ADC, not only the core but also a substantial amount of energetically high-lying virtual orbitals is restricted in excitation energy calculations of low-lying excited electronic states. Using octatetraene, indole, and pyridine as representative examples and different standard basis sets of triple-zeta quality, RVS-ADC(2) turns out to be highly useful and to have negligible effects on ππ* excited states. However, for nπ* or πσ* states, the RVS approximation is generally less reliable but better at third-order than second-order ADC level. In addition, a unified, basis-set independent, thus normalized virtual orbital threshold (value) is introduced, making the RVS approximation more controllable and a priori applicable. | ||
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