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Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian
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10.1063/1.2795708
/content/aip/journal/jcp/127/16/10.1063/1.2795708
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2795708

Figures

Image of FIG. 1.
FIG. 1.

(Color online)Frequency-dependent polarizability for the molecule in the aug-cc-pVDZ basis set (see text for details).

Image of FIG. 2.
FIG. 2.

(Color online) Errors in static polarizability [with respect to the CCSDT results; , ] for the molecule in the aug-cc-pVDZ basis set as a function of N–N stretch.

Tables

Generic image for table
Table I.

The EOMCCSD and CR-EOMCCSD(T) IA excitation energies and EOMCCSD transition moments for the molecule as described by the aug-cc-pVDZ basis set . The core orbitals were frozen. The transition moments reported for and states correspond to the and axes, respectively (see text for details).

Generic image for table
Table II.

A comparison of CC frequency-dependent polarizabilities for system as described by aug-cc-pVDZ basis set (see text for details).

Generic image for table
Table III.

The EOMCCSD and CR-EOMCCSD(T) IA excitation energies and EOMCCSD transition moments for the molecule as described by the aug-cc-pVDZ basis set (for geometries see Ref. 52). All core electrons were kept frozen and symmetry was used in all EOMCCSD/CR-EOMCCSDE(T) IA calculations (see text for details).

Generic image for table
Table IV.

Static CCSD and PS(T)-CCSD(3) polarizabilities for system as described by the aug-cc-pVDZ basis set. The axis is the F–H–C axis (see Ref. 52 for details).

Generic image for table
Table V.

A comparison of the CC static polarizabilities as a functions of N–N internuclear stretch. The aug-cc-pVDZ basis set was used and all core electrons were kept frozen in the calculations.

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/content/aip/journal/jcp/127/16/10.1063/1.2795708
2007-10-23
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2795708
10.1063/1.2795708
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