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Linear scaling multireference singles and doubles configuration interaction
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10.1063/1.2937443
/content/aip/journal/jcp/128/22/10.1063/1.2937443
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2937443

Figures

Image of FIG. 1.
FIG. 1.

Number of CSFs included for the series of alkanes, using a basis set. Applying the WP/TOV approximation leads to a linear increase in the number of CSFs with system size.

Image of FIG. 2.
FIG. 2.

CPU time (seconds) expended for the evaluation of basis electron repulsion integrals (ERIs) with increasing hydrocarbon chain length. When integral prescreening is applied, is set to .

Image of FIG. 3.
FIG. 3.

Scaling of each quarter-transformation step, , , , and . The threshold for each transformation, , is set to .

Image of FIG. 4.
FIG. 4.

Scaling of the vector formation for three classes of integrals, , , and , with and without local truncation and integral prescreening.

Image of FIG. 5.
FIG. 5.

Time taken to construct the preconditioner for Davidson diagonalization of the CI Hamiltonian matrix.

Image of FIG. 6.
FIG. 6.

Total CPU time for SDCI and LSDCI-IS (LSDCI augmented with integral screening) calculations of using a basis set. Nine iterations of Davidson’s diagonalization were used for each system.

Image of FIG. 7.
FIG. 7.

PES along the reaction coordinate for bond cleavage along the bond in trans-6-dodecene. Inset shows an expanded view of the curves minima.

Tables

Generic image for table
Table I.

SDCI total energies for the alkane series using a 6-31G basis set.

Generic image for table
Table II.

SDCI total energies for the alkane series using a basis set.

Generic image for table
Table III.

Number of Iterations required to converged the CI calculation to .

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/content/aip/journal/jcp/128/22/10.1063/1.2937443
2008-06-13
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Linear scaling multireference singles and doubles configuration interaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2937443
10.1063/1.2937443
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