Search results for "Energy gradient"
showing 2 items of 2 documents
Salinity gradient energy
2016
Abstract Beyond the most common renewable energy sources today exploited for the production of clean energy, salinity gradients power (SGP) has been attracting the increasing interest of scientists and companies involved in the field. This chapter provides an introduction to SGP, reporting a brief history of the technological developments throughout the years, from the beginning to present. A number of different SGP technologies have been developed in the last decades, all based on the concept of harvesting the energy from the controlled mixing of two solutions at different salinities. A theoretical analysis of the energy potential for SGP places this renewable source of energy among those …
Analytic gradients for the state-specific multireference coupled cluster singles and doubles model.
2009
The general theory of analytic energy gradients is presented for the state-specific multireference coupled cluster method introduced by Mukherjee and co-workers [Mol. Phys. 94, 157 (1998)], together with an implementation within the singles and doubles approximation, restricted to two closed-shell determinants and Hartree-Fock orbitals. Expressions for the energy gradient are derived based on a Lagrangian formalism and cast in a density-matrix notation suitable for implementation in standard quantum-chemical program packages. In the present implementation, we exploit a decomposition of the multireference coupled cluster gradient expressions, i.e., lambda equations and the corresponding dens…