Tsz S Chwee

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We demonstrate that valence excited states in large molecules can be treated using local multireference singles and doubles configuration interaction (LMRSDCI). The interior eigenvalues corresponding to the excited states of interest are transformed and shifted to the extrema of the spectrum by way of oblique projections and a matrix shift within a modified(More)
A local multireference singles and doubles configuration interaction method in which Cholesky vectors are used in place of conventional two-electron integrals has been developed (CD-LMRSDCI). To reduce the overall cost associated with our linear scaling LMRSDCI method presented earlier [T. S. Chwee et al., J. Chem. Phys. 128, 224106 (2008)], we adopt a(More)
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(More)
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