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Variational geminal-augmented multireference self-consistent field theory: Two-electron systems
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10.1063/1.3303203
/content/aip/journal/jcp/132/5/10.1063/1.3303203
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/5/10.1063/1.3303203

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curve of ground state of . Solid black—CASSCF/, solid blue—FCI/, solid red—G-CASSCF/, dashed black—CASSCF/aug-cc-pV5Z, and dashed blue—FCI/aug-cc-pV5Z.

Image of FIG. 2.
FIG. 2.

Potential energy curve of excited state of . Solid black—CASSCF/, solid blue—FCI/, solid red—G-CASSCF/, dashed black—CASSCF/aug-cc-pV5Z, and dashed blue—FCI/aug-cc-pV5Z.

Image of FIG. 3.
FIG. 3.

Error of energy difference (relative to FCI/aug-cc-pV5Z) between ground and excited states of . Solid black—CASSCF/, solid blue—FCI/, solid red—G-CASSCF/, and dashed black—CASSCF/aug-cc-pV5Z.

Image of FIG. 4.
FIG. 4.

Potential energy curve of ground state of . Solid black—CASSCF/, solid blue—FCI/, solid red—G-CASSCF/, dashed black—CASSCF/aug-cc-pV5Z, and dashed blue—FCI/aug-cc-pV5Z.

Image of FIG. 5.
FIG. 5.

Error of energy difference (relative to FCI/aug-cc-pV5Z) between ground and excited states of . Solid black—CASSCF/, solid blue—FCI/, solid red—G-CASSCF/, and dashed black—CASSCF/aug-cc-pV5Z.

Tables

Generic image for table
Table I.

Optimal G-CASSCF/ values for the geminal coefficient and exponent for different electronic states.

Generic image for table
Table II.

Electron affinity of anion (eV). Experimental value is 0.7542 eV (Ref. 46).

Generic image for table
Table III.

Ionization potential of He atom (eV). Experimental value is 24.5870 eV (Ref. 47).

Generic image for table
Table IV.

Energies (atomic units) of ground states of and obtained with different methods and basis sets.

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/content/aip/journal/jcp/132/5/10.1063/1.3303203
2010-02-01
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Variational geminal-augmented multireference self-consistent field theory: Two-electron systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/5/10.1063/1.3303203
10.1063/1.3303203
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