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Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
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10.1063/1.3314221
/content/aip/journal/jcp/132/8/10.1063/1.3314221
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/8/10.1063/1.3314221

Figures

Image of FIG. 1.
FIG. 1.

Acrolein.

Image of FIG. 2.
FIG. 2.

MCP.

Image of FIG. 3.
FIG. 3.

Convergence of the transition energy (eV) for the PCM macroiterations with the equilibrium (Eq) and nonequilibrium (NEq) schemes for the first transition of acrolein in water with the 1PDM-U. The X axis reports the number of iterations.

Image of FIG. 4.
FIG. 4.

Convergence of the transition energy (eV) for the PCM macroiterations with the equilibrium (Eq) and nonequilibrium (NEq) schemes for the second transition of acrolein in water with the 1PDM-U. The X axis reports the number of iterations.

Tables

Generic image for table
Table I.

Nonequilibrium (vertical) transition energies and solvent shift (eV) for the first excited state of acrolein in gas phase, in water , and in cyclohexane with the different choices of the 1PDM, defined in Sec. II, and two basis sets (VDZ is short for aug-cc-pVDZ). The transition energy calculations are performed at the optimized geometry in the corresponding medium.

Generic image for table
Table II.

Nonequilibrium (vertical) transition energies and solvent shift (eV) for the second excited state of acrolein in gas phase, in water , and in cyclohexane with the different choices of the 1PDM, defined in Sec. II, and two basis sets (VDZ is short for aug-cc-pVDZ). The transition energy calculations are performed at the optimized geometry in the corresponding medium.

Generic image for table
Table III.

Equilibrium transition energies and solvent shift (eV) for the first excited state of acrolein in gas phase, in water , and in cyclohexane with the different choices of the 1PDM, defined in Sec. II, and two basis sets (VDZ is short for aug-cc-pVDZ). The transition energy calculations are performed at the optimized geometry in the corresponding medium.

Generic image for table
Table IV.

Equilibrium transition energies and solvent shift (eV) for the second excited state of acrolein in gas phase, in water , and in cyclohexane with the different choices of the 1PDM, defined in Sec. II, and two basis sets (VDZ is short for aug-cc-pVDZ). The transition energy calculations are performed at the optimized geometry in the corresponding medium.

Generic image for table
Table V.

Nonequilibrium (vertical) transition energies and solvent shift (eV) for the first excited state of MCP in gas phase, in methanol , and in n-pentane with the different choices of the 1PDM, defined in Sec. II, and two basis sets (VDZ is short for aug-cc-pVDZ). The transition energy calculations are performed at the optimized geometry in the corresponding medium.

Generic image for table
Table VI.

Nonequilibrium (vertical) transition energies and solvent shift (eV) for the second excited state of MCP in gas phase, in methanol , and in n-pentane with the different choices of the 1PDM, defined in Sec. II, and two basis sets (VDZ is short for aug-cc-pVDZ). The transition energy calculations are performed at the optimized geometry in the corresponding medium.

Generic image for table
Table VII.

Equilibrium transition energies and solvent shift (eV) for the first excited state of MCP in gas phase, in methanol , and in n-pentane with the different choices of the 1PDM, defined in Sec. II, and two basis sets (VDZ is short for aug-cc-pVDZ). The transition energy calculations are performed at the optimized geometry in the corresponding medium.

Generic image for table
Table VIII.

Equilibrium transition energies and solvent shift (eV) for the second excited state of MCP in gas phase, in methanol , and in n-pentane with the different choices of the 1PDM, defined in Sec. II, and two basis sets (VDZ is short for aug-cc-pVDZ). The transition energy calculations are performed at the optimized geometry in the corresponding medium.

Generic image for table
Table IX.

Dipole moments (D) of the ground and the first excited states of MCP in methanol. The excited state dipoles are calculated with the various definitions of the 1PDM at the geometry of the ground state.

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/content/aip/journal/jcp/132/8/10.1063/1.3314221
2010-02-23
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/8/10.1063/1.3314221
10.1063/1.3314221
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