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Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer
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10.1063/1.3385315
/content/aip/journal/jcp/132/15/10.1063/1.3385315
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/15/10.1063/1.3385315

Figures

Image of FIG. 1.
FIG. 1.

GFP chromophore.

Image of FIG. 2.
FIG. 2.

FBP.

Image of FIG. 3.
FIG. 3.

Fused porphyrin dimer .

Image of FIG. 4.
FIG. 4.

Scalability of the triples part of the CR-EOMCCSD(t) approach for GFP in cc-pVTZ basis set (see text for details).

Tables

Generic image for table
Table I.

Approximate timings (in seconds) of the CC calculations. System specification includes molecule, basis set, number of cores, and maximum ts used in calculations.

Generic image for table
Table II.

Excitation energies (in eV) of and states of GFP chromophore. Calculations were performed for methyl-terminated model D in Ref. 54. In all EOMCC calculations core electrons were kept frozen. The EOMCC calculations were performed for four basis sets: , cc-pVDZ, POL1, and cc-pVTZ. CAM-B3LYP: , , and ; CAM-B3LYP(1): , , and ; CAM-PBE0: , , and . The attenuation factor was set to 0.33 for the CAM-related calculations.

Generic image for table
Table III.

Excitation energies (in eV) of and states of FBP. In all EOMCC calculations core electrons were kept frozen. The EOMCC calculations were performed for five basis sets: 6-31G, , cc-pVDZ, POL1, and cc-pVTZ. CAM-B3LYP: , , and ; CAM-B3LYP(1): , , and ; CAM-PBE0: , , and . The attenuation factor was set to 0.33 for the CAM-related calculations.

Generic image for table
Table IV.

Excitation energies (in eV) corresponding to the Q-band of the system obtained with various ab initio methods. The cc-pVDZ basis set (942 basis functions) was used in EOMCC and TDDFT studies. All core electrons were kept frozen in EOMCC calculations. CAM-B3LYP: , , and ; CAM-B3LYP(1): , , and ; CAM-PBE0: , , and . The attenuation factor was set to 0.33 for the CAM-related calculations.

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/content/aip/journal/jcp/132/15/10.1063/1.3385315
2010-04-16
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/15/10.1063/1.3385315
10.1063/1.3385315
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