A preconditioned inexact spectral transform method for calculating resonance energies and widths, as applied to HCO
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Bibliographic record
Abstract
We present a complex-symmetric version of the preconditioned inexact spectral transform (PIST) method, for calculating resonance energies and widths. The PIST method uses an iterative linear solver to compute inexact Lanczos vectors for (EI−H)−1, and then diagonalizes the Hamiltonian in the inexact Lanczos representation. Our new version requires complex-symmetric variants of: (1) the Lanczos algorithm, (2) the linear solver, (3) the preconditioner we introduced in a previous paper [J. Chem. Phys. 114, 9254 (2001)]. The new method works extremely well for HCO, enabling us to calculate the first 17 dissociative resonances in less then 90 second of CPU time.
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