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.
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 .
Scaling of each quarter-transformation step, , , , and . The threshold for each transformation, , is set to .
Scaling of the vector formation for three classes of integrals, , , and , with and without local truncation and integral prescreening.
Time taken to construct the preconditioner for Davidson diagonalization of the CI Hamiltonian matrix.
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.
PES along the reaction coordinate for bond cleavage along the bond in trans-6-dodecene. Inset shows an expanded view of the curves minima.
SDCI total energies for the alkane series using a 6-31G basis set.
SDCI total energies for the alkane series using a basis set.
Number of Iterations required to converged the CI calculation to .
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