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On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches
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10.1063/1.3255990
/content/aip/journal/jcp/131/17/10.1063/1.3255990
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3255990

Figures

Image of FIG. 1.
FIG. 1.

Dipole strength (a.u.) as a function of the number of noninteracting LiH molecules, calculated with EOM-CCSD and LR-CCSD with various basis sets. The Li–H distance is 4.0 a.u. as in Ref. 7. At this distance the HF wave function has a singlet-triplet instability. The label Dunning refers to the Dunning’s basis set reported in Table I. The numbers inside the plot indicate the number of LiH when the EOM dipole strength becomes negative.

Image of FIG. 2.
FIG. 2.

Dipole strength (a.u.) as a function of the number of noninteracting LiH molecules, calculated with EOM-CCSD and LR-CCSD with various basis sets. The Li–H distance is 3.004 465 89 a.u., optimized at B3LYP/aug-cc-pVTZ level. At this distance the HF wave function is stable. The label Dunning refers to the Dunning’s basis set reported in Table I. The numbers inside the plot indicate the number of LiH when the EOM dipole strength becomes negative.

Image of FIG. 3.
FIG. 3.

Experimental and calculated (at EOM-CCSD level with two basis sets) transition energies (eV) relative to butadiene.

Image of FIG. 4.
FIG. 4.

Oscillator strength as a function of the transition energy for the linear polyenes of increasing size. EOM and LR approaches with two basis sets are used in the calculation.

Image of FIG. 5.
FIG. 5.

Oscillator strength as a function of the number of conjugated double bonds for the linear polyenes of increasing size. EOM and LR approaches with two basis sets are used in the calculation.

Image of FIG. 6.
FIG. 6.

UV spectrum for butadiene obtained with different basis sets and the EOM and LR oscillator strengths. The experimental spectrum is in Ref. 11.

Image of FIG. 7.
FIG. 7.

Oscillator strength as a function of the basis set for the first transition of butadiene.

Image of FIG. 8.
FIG. 8.

Oscillator strength as a function of the transition energy for the DA-polyenes of increasing size. EOM and LR approaches with two basis sets are used in the calculation.

Image of FIG. 9.
FIG. 9.

Oscillator strength as a function of the number of conjugated CC double bonds for the DA-polyenes of increasing size. EOM and LR approaches with two basis sets are used in the calculation.

Image of FIG. 10.
FIG. 10.

Oscillator strength as a function of the basis set for the first transition of the smallest DA-polyene.

Tables

Generic image for table
Table I.

Dunning basis set used in the LiH calculation ( functions) (Ref. 9).

Generic image for table
Table II.

Dipole strengths for the noninteracting LiH molecules. Li–H internuclear distance is 4.0 a.u.

Generic image for table
Table III.

Dipole strengths for the noninteracting LiH molecules. Li–H internuclear distance is 3.004 465 89 a.u. (optimized geometry).

Generic image for table
Table IV.

Transition energies (eV) for the polyenes from 2 to 5 conjugated double bonds. The experimental data are from Refs. 11–19.

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/content/aip/journal/jcp/131/17/10.1063/1.3255990
2009-11-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3255990
10.1063/1.3255990
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