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Parallel computation of coupled-cluster hyperpolarizabilities
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10.1063/1.3134744
/content/aip/journal/jcp/130/19/10.1063/1.3134744
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/19/10.1063/1.3134744

Figures

Image of FIG. 1.
FIG. 1.

Basis set convergence of the three unique tensor components composite and parallel static hyperpolarizability of .

Image of FIG. 2.
FIG. 2.

Basis set convergence of the three unique tensor components composite and parallel static hyperpolarizability of .

Image of FIG. 3.
FIG. 3.

Basis set convergence of the three unique tensor components composite and parallel static hyperpolarizability of .

Tables

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Table I.

Hyperpolarizabilities of within the hierarchy of coupled-cluster methods. See the references given for geometry information and other calculation details. All quantities are given in atomic units.

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Table II.

Electric properties of at the CCSD level using various basis sets (spherical, frozen core). All quantities are given in atomic units.

Generic image for table
Table III.

Comparison of basis sets for electric properties of at the CCSD level. Pure angular functions where used, as was the frozen core approximation. All quantities are given in atomic units. The -axis is unique while the - and -axes are degenerate. The CCSD iterations did not converge with the t-aug-cc-pVQZ basis set.

Generic image for table
Table IV.

Comparison of CCSD and DFT electric properties of with the d-aug-cc-pVTZ basis set. All quantities are given in atomic units. The -axis is unique while the - and -axes are degenerate. Due to the different orientations used in NWCHEM and DALTON, the sign of the dipole moment and one component of the hyperpolarizability tensor for CCSD and the other methods have opposite sign, but this has no effect on .

Generic image for table
Table V.

Comparison basis sets for electric properties of at the CCSD level. Pure angular functions where used, as was the frozen core approximation. All quantities are given in atomic units. The -axis is unique while the - and -axes are degenerate. The CCSD iterations did not converge with the t-aug-cc-pVQZ basis set.

Generic image for table
Table VI.

Comparison of CCSD and DFT electric properties of with the d-aug-cc-pVTZ basis set. All quantities are given in atomic units. The -axis is unique while the - and -axes are degenerate. Due to the different orientations used in NWCHEM and DALTON, the sign of the dipole moment and one component of the hyperpolarizability tensor for CCSD and the other methods have opposite sign, but this has no effect on .

Generic image for table
Table VII.

Electric properties of para-nitroaniline at the CCSD level using various basis sets (spherical, frozen core). All quantities are given in atomic units.

Generic image for table
Table VIII.

Comparison of CCSD to other methods for the electric properties of para-nitroaniline with the aug-cc-pVTZ basis set. All quantities are given in atomic units. Due to the different orientations used in NWCHEM and DALTON, the sign of the dipole moment for CCSD and the other methods have opposite sign; the other properties are not affected. The CCS and CC2 methods were computational intractable with the aug-cc-pVTZ basis.

Generic image for table
Table IX.

Geometry effects on PNA at the CCSD/aug-cc-pVDZ level. Geometries from this work were optimized at the B3LYP/cc-pVTZ level whereas that of Ref. 40 is based upon crystallographic data (see paper for details).

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/content/aip/journal/jcp/130/19/10.1063/1.3134744
2009-05-18
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Parallel computation of coupled-cluster hyperpolarizabilities
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/19/10.1063/1.3134744
10.1063/1.3134744
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