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Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method
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10.1063/1.4811202
/content/aip/journal/jcp/138/24/10.1063/1.4811202
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811202

Figures

Image of FIG. 1.
FIG. 1.

Potential energy surfaces for HF dissociation. The cc-pVQZ basis set was used.

Image of FIG. 2.
FIG. 2.

Energy per helium atom as a function of the number of helium atoms. The canonical orbitals used were found to be localized in both the occupied and virtual space. The cc-pVDZ basis set was used.

Tables

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Table I.

The definitions for the topological factors are given by where is the number of occupied spin orbitals shared between {, } and {, } and is the number of virtual spin orbitals shared between {, } and {, }. The 9 possible combinations of / and the values of the topological factor for these combinations are listed in the table for the following three methods: configuration interaction doubles (CID), coupled electron pair approximation (CEPA(0)), and p2-RDM with the M parameterization.

Generic image for table
Table II.

The singlet ground-state energies of several molecules at equilibrium geometries. Relative energies for each method (or orbital rotation) are expressed as where is the energy from the p2-RDM method with canonical Hartree-Fock orbitals. All calculations are performed in the cc-pVQZ basis set. Absolute energies are reported in Hartrees (H) and relative energies in milliHartrees (mH).

Generic image for table
Table III.

The effect of orbital rotations on the p2-RDM method in the dissociation of HF. Relative energies (in mH) for each method are calculated according to . The cc-pVQZ basis set was used.

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Table IV.

Energy per helium atom in systems of non-interacting He atoms. He atoms are placed 200 Å apart. The cc-pVDZ basis set is used and energies are given in Hartrees.

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/content/aip/journal/jcp/138/24/10.1063/1.4811202
2013-06-25
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811202
10.1063/1.4811202
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