TITLE

Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states

AUTHOR(S)
Ferre´, Nicolas; Assfeld, Xavier
PUB. DATE
September 2002
SOURCE
Journal of Chemical Physics;9/1/2002, Vol. 117 Issue 9, p4119
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
True orthogonality between single-determinant ground state and excited states is achieved through the use of the ab initio local self-consistent-field method. This method allows to optimize the electronic wave function under the constraint of orthogonality to one or several frozen spin-orbitals, virtuals or not. Core- and valence ionization energies of small molecules are computed and show the accuracy of this new scheme. First applications deal with core ionization of macromolecular systems, like proteins or polymers.
ACCESSION #
7273246

 

Related Articles

  • Link atom bond length effect in ONIOM excited state calculations. Caricato, Marco; Vreven, Thom; Trucks, Gary W.; Frisch, Michael J. // Journal of Chemical Physics;8/7/2010, Vol. 133 Issue 5, p054104 

    We investigate how the choice of the link atom bond length affects an electronic transition energy calculation with the so-called our own N-layer integrated molecular orbital molecular mechanics (ONIOM) hybrid method. This follows our previous paper [M. Caricato et al., J. Chem. Phys. 131,...

  • Network thermostatics. Peusner, Leonardo // Journal of Chemical Physics;8/1/1985, Vol. 83 Issue 3, p1276 

    The fundamental topological and metric assumptions of thermodynamic theory lead to a graphical representation related to some networks previously grouped under the label of network thermodynamics. This approach contains a high level of organized information about the thermodynamic manifold,...

  • Congruences and canonical forms for a positive matrix: Application to the Schweinler-Wigner... Simon, R.; Chaturvedi, S.; Srinivasen, V. // Journal of Mathematical Physics;Jul99, Vol. 40 Issue 7, p3632 

    Shows that an N-dimensional real symmetric positive definite matrix V is congruent to a diagonal matrix module a pseudo-orthogonal matrix. Proof of Williamson's theorem; Generalization of the Schweinler-Wigner method of orthogonolization based on an extremum principle; Pseudo-orthogonal and...

  • A recursive method for the construction of irreducible representations of the orthogonal group... Barnea, Nir // Journal of Mathematical Physics;Feb99, Vol. 40 Issue 2, p1011 

    Presents an algorithm developed for the construction of irreducible representations of the orthogonal group O(n) Gel'fnad-Zetlin states in an invariant vector space. Calculation of states using a novel type of coefficient of fractional parentage; Proposed approach for the calculation of the...

  • Study of DNA through Intercalations ETBR with Power Laser Picosecond. Shaqiri, Zeqir; Kurteshi, K.; Shaqiri, N.; Shkodra, Xh.; Angelov, D. // Journal of International Environmental Application & Science;Mar2012, Vol. 7 Issue 1, p93 

    The article presents a study which examines the dynamic process of laser photolysis of Etidium Bromid (EtBr) and DNA macromolecule complex with power laser picosecond methods. It explores the functional structure in excited energetic state based on the possibility of modifying some reaction to...

  • Dynamics of unidirectional exciton migration to the molecular periphery in a photoexcited compact dendrimer. Nishioka, Keita; Suzuki, Masato // Journal of Chemical Physics;1/8/2005, Vol. 122 Issue 2, p024708 

    We have studied dynamical natures of electronic excited states in a compact series of phenylacetylene dendrimers. So as to clarify the mechanism of unidirectional migration of a photogenerated exciton in a compact dendrimer, we theoretically investigated the temporal behavior of the...

  • Orthogonalization coefficients for the Elliott–Draayer states of the two parametric irreps of SU(n)[contains]SO(n). Alisˇauskas, Sigitas // Journal of Mathematical Physics;Mar1991, Vol. 32 Issue 3, p569 

    Explicit algebraic-polynomial expressions for the direct and inverse orthogonalization coefficients of the projected (Elliott–Draayer) basis states of SU(n)[contains]SO(n) are constructed in the case of two parametric irreducible representation (irreps). They cover the general...

  • Orthogonal Parameters and Panel Data. Lancaster, T. // Review of Economic Studies;Aug2002, Vol. 69 Issue 3, p647 

    This paper describes a class of consistent estimators for short panels with fixed effects. The method is to find an orthogonal reparametrization of the fixed effects and then to integrate the new effects from the likelihood with respect to an appropriately chosen prior density. The resulting...

  • Orthogonality theorem for a one-dimensional-electron gas with a bounded spectrum. Marikhin, V. G. // JETP Letters;7/10/96, Vol. 64 Issue 1, p62 

    The overlap between the ground-state wave functions of a one-dimensional electron gas with the Hamiltonians H0 and H0+V, where V=Vδ(x) is the impurity potential, is calculated. It is shown that in the limit of an infinite potential the overlap vanishes as M-1/8 as M→∞, where M is...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics