Luis Serrano-Andrés

TL;DR: The Cholesky decomposition method applied to some quantum chemical methods is described, and the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed.

TL;DR: In this article, an extension of the multiconfigurational second-order perturbation approach CASPT2 is suggested, where several electronic states are coupled at second order via an effective Hamiltonian approach.

TL;DR: In this article, a comparative study on the electronic spectra of a number of unsaturated organic molecules, using on the one hand density functional linear response theory and on the other multiconfigurational second-order perturbation theory, was performed, in order to establish the accuracy that the density functional based methods can give for excitation energies and energy surfaces for excited states.

TL;DR: In this paper, a new quantum chemical approach for ab initio calculations of electronic spectra of molecular systems is applied to the molecules ethene, trans‐1,3‐butadiene, and trans‐trans‐1.3,5−hexatriene.

TL;DR: An overview of the ab initio quantum chemical and time-dependent density functional theory methods that can be used to model spectroscopy and photochemistry in molecular systems and three main applications that reflect the authors' experience are addressed.