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[51] P. Piecuch and L. Adamowicz. State-selective multireference coupled-cluster the-ory
employing the single-reference formalism: Implementation and application
to the H8 model system. J. Chem. Phys., 100:5792, 1994.
[52] P. Piecuch, S.A. Kucharski, and R.J. Bartlett. Coupled-cluster methods with inter-nal
and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq
approaches. J. Chem. Phys., 110(13):6103–6122, 1999.
[53] K. Kowalski and P. Piecuch. The active space equation-of-motion coupled-cluster
methods for excited electronic states: the EOMCCSDt approach. J. Chem. Phys.,
113(19):8490–8502, 2000.
[54] K. Kowalski and P. Piecuch. Excited-state potential energy curves of ch+: a
comparison of the EOMCCSDt and full EOMCCSDT results. Chem. Phys. Lett.,
347:237–246, 2001.
[55] K. Kowalski and P. Piecuch. The active space equation-of-motion coupled-cluster
methods for excited electronic states: Full EOMCCSDt. J. Chem. Phys.,
115(2):643–651, 2001.
[56] J. Olsen. The initial implementation and applications of a general active space
coupled cluster method. J. Chem. Phys., 113(17):7140–7148, 2000.
[57] M. K´allay, P.G. Szalay, and P.R. Surj´an. A general state-selective multireference
coupled-cluster algorithm. J. Chem. Phys., 117(3):980–990, 2002.
[58] D.I. Lyakh, V.V. Ivanov, and L. Adamowicz. Automated generation of coupled-cluster
diagrams: Implementation in the multireference state-specific coupled-cluster
approach with the complete-active-space reference. J. Chem. Phys.,
122(3):024108, 2005.
[59] K. Kowalski, S. Hirata, M. Włoch, P. Piecuch, and T.L. Windus. Active-space
coupled-cluster study of electronic states of Be3. J. Chem. Phys., 123:074319,
2005.
[60] P. Piecuch, S. Hirata, K. Kowalski, P.D. Fan, and T.L. Windus. Automated
derivation and parallel computer implementation of renormalized and active-space
coupled-cluster methods. Int. J. Quant. Chem., 106:79–97, 2006.
[61] H. Larsen, K. Hald, J. Olsen, and P. Jørgensen. Triplet excitation energies in full
configuration interaction and coupled-cluster theory. J. Chem. Phys., 115:3015–
3020, 2001.
[62] J. Noga, R.J. Bartlett, and M. Urban. Towards a full CCSDT model for electron
correlation. CCSDT-n models. Chem. Phys. Lett., 134:126–132, 1987.
33
Object Description
| Title | Development of predictive electronic structure methods and their application to atmospheric chemistry, combustion, and biologically relevant systems |
| Author | Epifanovskiy, Evgeny |
| Author email | epifanov@usc.edu; epifanov@usc.edu |
| Degree | Doctor of Philosophy |
| Document type | Dissertation |
| Degree program | Chemistry |
| School | College of Letters, Arts and Sciences |
| Date defended/completed | 2011-03-21 |
| Date submitted | 2011 |
| Restricted until | Unrestricted |
| Date published | 2011-04-28 |
| Advisor (committee chair) | Krylov, Anna I. |
| Advisor (committee member) |
Wittig, Curt Johnson, Clifford |
| Abstract | This work demonstrates electronic structure techniques that enable predictive modeling of the properties of biologically relevant species. Chapters 2 and 3 present studies of the electronically excited and detached states of the chromophore of the green fluorescent protein, the mechanism of its cis-trans isomerization, and the effect of oxidation. The bright excited ππ∗ state of the chromophore in the gas phase located at 2.6 eV is found to have an autoionizing resonance nature as it lies above the electron detachment level at 2.4 eV. The calculation of the barrier for the ground-state cis-trans isomerization of the chromophore yields 14.8 kcal/mol, which agrees with an experimental value of 15.4 kcal/mol; the electronic correlation and solvent stabilization are shown to have an important effect. In Chapter 3, a one-photon two-electron mechanism is proposed to explain the experimentally observed oxidative reddening of the chromophore. Chapter 4 considers the excited states of uracil. It demonstrates the role of the one-electron basis set and triples excitations in obtaining the converged values of the excitation energies of the nπ∗ and ππ∗ states. The effects of the solvent and protein environment are included in some of the models.; Chapter 5 describes an implementation of the algorithm for locating and exploring intersection seams between potential energy surfaces. The theory is illustrated with examples from atmospheric and combustion chemistry. |
| Keyword | electronic structure theory; coupled clusters theory; equation of motion theory; organic chromophore; green fluorescent protein; uracil |
| Language | English |
| Part of collection | University of Southern California dissertations and theses |
| Publisher (of the original version) | University of Southern California |
| Place of publication (of the original version) | Los Angeles, California |
| Publisher (of the digital version) | University of Southern California. Libraries |
| Provenance | Electronically uploaded by the author |
| Type | texts |
| Legacy record ID | usctheses-m3801 |
| Contributing entity | University of Southern California |
| Rights | Epifanovskiy, Evgeny |
| Repository name | Libraries, University of Southern California |
| Repository address | Los Angeles, California |
| Repository email | cisadmin@lib.usc.edu |
| Filename | etd-Epifanovskiy-4557 |
| Archival file | uscthesesreloadpub_Volume14/etd-Epifanovskiy-4557.pdf |
Description
| Title | Page 43 |
| Contributing entity | University of Southern California |
| Repository email | cisadmin@lib.usc.edu |
| Full text | [51] P. Piecuch and L. Adamowicz. State-selective multireference coupled-cluster the-ory employing the single-reference formalism: Implementation and application to the H8 model system. J. Chem. Phys., 100:5792, 1994. [52] P. Piecuch, S.A. Kucharski, and R.J. Bartlett. Coupled-cluster methods with inter-nal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches. J. Chem. Phys., 110(13):6103–6122, 1999. [53] K. Kowalski and P. Piecuch. The active space equation-of-motion coupled-cluster methods for excited electronic states: the EOMCCSDt approach. J. Chem. Phys., 113(19):8490–8502, 2000. [54] K. Kowalski and P. Piecuch. Excited-state potential energy curves of ch+: a comparison of the EOMCCSDt and full EOMCCSDT results. Chem. Phys. Lett., 347:237–246, 2001. [55] K. Kowalski and P. Piecuch. The active space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt. J. Chem. Phys., 115(2):643–651, 2001. [56] J. Olsen. The initial implementation and applications of a general active space coupled cluster method. J. Chem. Phys., 113(17):7140–7148, 2000. [57] M. K´allay, P.G. Szalay, and P.R. Surj´an. A general state-selective multireference coupled-cluster algorithm. J. Chem. Phys., 117(3):980–990, 2002. [58] D.I. Lyakh, V.V. Ivanov, and L. Adamowicz. Automated generation of coupled-cluster diagrams: Implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference. J. Chem. Phys., 122(3):024108, 2005. [59] K. Kowalski, S. Hirata, M. Włoch, P. Piecuch, and T.L. Windus. Active-space coupled-cluster study of electronic states of Be3. J. Chem. Phys., 123:074319, 2005. [60] P. Piecuch, S. Hirata, K. Kowalski, P.D. Fan, and T.L. Windus. Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods. Int. J. Quant. Chem., 106:79–97, 2006. [61] H. Larsen, K. Hald, J. Olsen, and P. Jørgensen. Triplet excitation energies in full configuration interaction and coupled-cluster theory. J. Chem. Phys., 115:3015– 3020, 2001. [62] J. Noga, R.J. Bartlett, and M. Urban. Towards a full CCSDT model for electron correlation. CCSDT-n models. Chem. Phys. Lett., 134:126–132, 1987. 33 |
