[PDF] Top 20 Analytic energy gradients for constrained DFT-configuration interaction

... gradients with their single degree of freedom; moving to the ethylene cation adds more degrees of freedom while retaining a chemically simple ...allows for only a four-state CDFT-CI active space to be used ... Voir le document complet

... effective DFT method for computing qualitatively-correct ex- cited states, even for difficult cases such as the vicinity of conical ...plan for future work to assess the quantitative accuracy ... Voir le document complet

... used for the underlying CDFT ...mechanism for enforcing the constraints that define the diabatic states: does the promolecule prescription for modifying the density constraints produce universally ... Voir le document complet

... excitation energy being given by the difference between self-consistent excited-state and ground-state ...s-states for simplicity, our calculations reveal the presence of s-, p-, d- and f-type Rydberg ... Voir le document complet

... It is necessarily a Lagrangian subspace of null(AH) E null(AH), so in particular has dimension equal to that of null(AH).. Finally, we show the smoothness of.. The argu[r] ... Voir le document complet

... DMC for small organic ...results for these two molecules evidence that accurate excitation energies can be obtained with relatively compact trial wave functions built with relatively small one-electron ... Voir le document complet

... only for the case of distorted cavities (when log d ε is the ...whether for a minimizer an interaction term of the form (v 1 + v 2 ) log R d will always be present (in the case when v v 2 1 → 0), or ... Voir le document complet

... factors for the success of the deployment of configuration techniques in order to achieve mass ...issue. For this last issue, the main interest of the methodology described in this paper lies in the ... Voir le document complet

... optimized analytic reconstruction for the single-photon emission computed tomography ...formulas for the attenuated ray transform, (2) filtering techniques, and (3) Morozov type discrepancy ... Voir le document complet

... entropy, for example, are in principle possible but are computationally expensive and are usually limited to simple systems ...data, for ex- ample on phase diagrams, but these adjustments are often made on ... Voir le document complet

... 共3兲 The first excited state is a triplet. The singlet-triplet energy split is small, and it quickly shrinks to zero for large values of N. These results can be rationalized by considering the na- ture and ... Voir le document complet

... In view of the importance of the trial wavefunction, much effort has been made to pro- pose and optimize functional forms that lead to accurate nodes and low level of fluctuations. In addition, the trial wavefunction ... Voir le document complet

... vibrational configuration interaction approach consists in diagonalizing the molecular vibrational Hamiltonian in a finite dimensional subspace of the Hilbert space associated to the ... Voir le document complet

... used for Global Asynchronous – Local Synchronous (GALS) ...multi-clocks for NoC-based SoCs design, a different clock for each distinct IP ...well for GALS plat- forms. They are the best ... Voir le document complet

... relation for bi-free additive convolution of both scalar- and operator-valued bi-distributions and for bi-free convolution ...study analytic properties of the bi-free convolution semigroups ... Voir le document complet

... Unfortunately, queueing theory cannot easily accommo- date this kind of approach. A model including server breakdown is a close match, except that server repair recruits another worker, which means that task arrivals are ... Voir le document complet

... obtained for the first time for allowed (E1) and forbidden (M1, E2) transitions in trebly ionized tungsten (W ...interest for low-density plasmas and fusion research, illustrate in a convincing way ... Voir le document complet

... low energy part of the area of applicability as defined ...low energy part where at least one collision process has a negative contribution from the Pomeron-like (asymptotically rising) ... Voir le document complet

... p-orthogonally constrained EMFCI methods In quantum chemistry, variational methods to solve the electronic Schr¨ odinger equation are usually classified into two classes: those which use orthogonal orbitals and ... Voir le document complet

... suitable for this assessment, ...structures for the parent antibodies and coupled with high-quality binding affinity measurements for sets of single-point antibody mutants in each ...maintained ... Voir le document complet