Valera Veryazov

TL;DR: MOLCAS as discussed by the authors is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase, which contains a number of modern quantum chemical methods for studies of the electronic structure in ground and excited electronic states.

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: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.

TL;DR: In this article, a basis set of the atomic natural orbital (ANO) type was developed for the main group and rare gas atoms, which was obtained from the average density matrix of the ground and lowest excited states of the atom, the positive and negative ions, and the dimer at its equilibrium geometry.

TL;DR: New basis sets of the atomic natural orbital (ANO) type have been developed for the first, second, and third row transition metal atoms and accurate results are obtained for the polarizabilities of atoms with spherical symmetry.