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Is near-“spectroscopic accuracy” possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga–Kr
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10.1063/1.4801854
/content/aip/journal/jcp/138/16/10.1063/1.4801854
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801854

Figures

Image of FIG. 1.
FIG. 1.

Dependence of the calculated ionization potentials on correlation method relative to the spin-free experimental values. DKH/CBS(S4) values are shown throughout with only valence electron (4s4p) correlation.

Image of FIG. 2.
FIG. 2.

The convergence with basis set of the DKH-CCSD(T) ionization potentials towards their CBS(S4) limits with only valence electrons (4s4p) correlated.

Image of FIG. 3.
FIG. 3.

The deviation (in kcal mol−1) of the CCSD(T)/CBS(S4) ionization potentials with both the inclusion of scalar relativity and different correlation spaces relative to the spin-free experimental values.

Image of FIG. 4.
FIG. 4.

The effects of higher order electron correlation on the calculated IPs. The Δ3d and Δ3s3p results refer to the core-valence correlation effects, i.e., IP(val + 3d) − IP(val) and IP(val + 3s3p3d) − IP(val + 3d), respectively.

Image of FIG. 5.
FIG. 5.

Differences between PP-based and DKH-based CCSD(T) ionization potentials as a function of basis set for the case of 4s4p + 3s3p3d correlation.

Tables

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Table I.

Summary of the coupled cluster and basis set combinations used in the composite calculation of ionization potentials. a

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Table II.

Experimental ionization potentials (IPs) together with derived spin-free values. a

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Table III.

Contributions to the calculated ionization potentials (kcal mol−1) using coupled cluster methods with comparison of the final composite results with experiment.

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Table IV.

Calculated differences between PP-CCSD(T) and DKH-CCSD(T) ionization potentials (in kcal mol−1).

Generic image for table
Table V.

Calculated differences between finite basis set CCSD(T)-F12b and conventional CCSD(T)/CBS(S4) ionization potentials (PP-based results, in kcal mol−1).

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/content/aip/journal/jcp/138/16/10.1063/1.4801854
2013-04-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Is near-“spectroscopic accuracy” possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga–Kr
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801854
10.1063/1.4801854
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