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A fragment energy assembler method for Hartree-Fock calculations of large molecules
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10.1063/1.2186997
/content/aip/journal/jcp/124/15/10.1063/1.2186997
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/15/10.1063/1.2186997

Figures

Image of FIG. 1.
FIG. 1.

Fragmentation schemes for dodecane and hexadecane in energy decomposition analysis.

Image of FIG. 2.
FIG. 2.

Fragmentation schemes for selected systems under study.

Image of FIG. 3.
FIG. 3.

Constructed subsystems for erucic acid.

Image of FIG. 4.
FIG. 4.

Fragmentation schemes for ten isomers of hexadecane.

Image of FIG. 5.
FIG. 5.

The comparison between the FEA-HF energy and the conventional HF value for ten optimized isomers of hexadecane with the basis set.

Tables

Generic image for table
Table I.

Fragment energies (a.u.) for dodecane and hexadecane calculated at the level.

Generic image for table
Table II.

The total energies calculated from the conventional HF and the FEA treatment.

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/content/aip/journal/jcp/124/15/10.1063/1.2186997
2006-04-18
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A fragment energy assembler method for Hartree-Fock calculations of large molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/15/10.1063/1.2186997
10.1063/1.2186997
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