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J Chem Phys. 2008 Jun 14;128(22):224106. doi: 10.1063/1.2937443.

Linear scaling multireference singles and doubles configuration interaction.

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  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.

Abstract

A linear scaling multireference singles and doubles configuration interaction (MRSDCI) method has been developed. By using localized bases to span the occupied and virtual subspace, local truncation schemes can be applied in tandem with integral screening to reduce the various bottlenecks in a MRSDCI calculation. Among these, the evaluation of electron repulsion integrals and their subsequent transformation, together with the diagonalization of the large CI Hamiltonian matrix, correspond to the most computationally intensive steps in a MRSDCI calculation. We show that linear scaling is possible within each step. The scaling of the method with system size is explored with a system of linear alkane chains and we proceed to demonstrate this method can produce smooth potential energy surfaces via calculating the dissociation of trans-6-dodecene (C(12)H(24)) along the central C[Double Bond]C bond.

PMID:
18554005
[PubMed]
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