Peter Koval and Daniel Sanchez-Portal at DIPC, and Dietrich Foerster at the Univ. of Bordeaux are currently developing the “mbpt-lcao” (Many-Bopy Perturbation Theory – Local Combination of Atomic Orbitals).

MBPT-LCAO uses a very powerful iterative algorithm to compute the TDDFT optical response first developed by Prof. Foerster, Prof. Coulaud and Dr. Koval at the Univ. of Bordeaux [1]. The “mbpt-lcao” is heavily based on the used of strictly localized basis sets in real-space, like strictly confined atomic orbitals as implemented in SIESTA.

MBPT-LCAO can use directly the output from SIESTA and run “post-processing” calculations.

[1] Koval P., Foerster D. & Coulaud, O. (2010). A Parallel Iterative Method for Computing Molecular Absorption Spectra. Journal of Chemical Theory and Computation , 6 (9), 2654–2668. https://doi.org/10.1021/ct100280x