Funch Dam (lightlatex98)

Siesta has also been engaged in the Electronic Structure Library effort from its inception, which has allowed the sharing of various low-level libraries, as well as data standards and support for them, particularly the PSeudopotential Markup Language definition and library for transferable pseudopotentials, and the interface to the ELectronic Structure Infrastructure library of solvers. Code sharing is made easier by the new open-source licensing model of the program. This review also presents examples of application of the capabilities of the code, as well as a view of on-going and future developments.A ring approximation within an internally contracted multireference (MR) Coupled Cluster (CC) framework is worked out and tested. Derivation of equations utilizes MR based, generalized normal ordering and the corresponding generalized Wick-theorem (MR-GWT). SKLB-11A research buy Contractions among cluster operators are avoided by adopting a normal ordered exponential ansatz. The original version of the MR ring CC doubles (MR-rCCD) equations [Á. Szabados and Á. Margócsy, Mol. Phys. 115, 2731 (2017)] is rectified in two aspects. On the one hand, over-completeness of double excitations is treated by relying on the concept of frames. On the other hand, restriction on the maximal cumulant rank is lifted from two to four. This is found essential for obtaining reliable correlation corrections to the energy. The MR function underlying the approach is provided by the Generalized Valence Bond (GVB) model. The pair structure of the reference ensures a fragment structure of GVB cumulants. This represents a benefit when evaluating cumulant contractions appearing as a consequence of MR-GWT. In particular, cumulant involving terms remain less expensive than their traditional, pair-contracted counterpart, facilitating an O(N6) eventual scaling of the proposed MR-rCCD method. Pilot applications are presented for covalent bond breaking, deprotonation energies, and torsional potentials.We present a formulation of excited state mean-field theory in which the derivatives with respect to the wave function parameters needed for wave function optimization (not to be confused with nuclear derivatives) are expressed analytically in terms of a collection of Fock-like matrices. By avoiding the use of automatic differentiation and grouping Fock builds together, we find that the number of times we must access the memory-intensive two-electron integrals can be greatly reduced. Furthermore, the new formulation allows the theory to exploit the existing strategies for efficient Fock matrix construction. We demonstrate this advantage explicitly via the shell-pair screening strategy with which we achieve a cubic overall cost scaling. Using this more efficient implementation, we also examine the theory's ability to predict charge redistribution during charge transfer excitations. Using the coupled cluster as a benchmark, we find that by capturing orbital relaxation effects and avoiding self-interaction errors, excited state mean field theory out-performs other low-cost methods when predicting the charge density changes of charge transfer excitations.In this work, we describe a computer program called ATOM-MOL-nonBO for performing bound state calculations of small atoms and molecules without assuming the Born-Oppenheimer approximation. All particles forming the systems, electrons and nuclei, are treated on equal footing. The wave functions of the bound states are expanded in terms of all-particle one-center complex explicitly correlated Gaussian functions multiplied by Cartesian angular factors. As these Gaussian functions are eigenfunctions of the operator representing the square of the total angular momentum of the system, the problem separates and calculations of states corresponding to different values of the total rotational quantum number can be solved independently from each other. Due to thorough variational optimization of the Gaussian exponential param