skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Quasi-diabatic States from Active Space Decomposition

Journal Article · · Journal of Chemical Theory and Computation
DOI:https://doi.org/10.1021/ct5004753· OSTI ID:1158721
 [1];  [1]
  1. Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, United States

Sponsoring Organization:
USDOE
Grant/Contract Number:
FG02-13ER16398; SC0010265
OSTI ID:
1158721
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 10 Journal Issue: 9; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 25 works
Citation information provided by
Web of Science

References (48)

Approximately diabatic states from block diagonalization of the electronic Hamiltonian journal December 1988
Molecular Electronic-Structure Theory book August 2000
Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions journal November 1993
Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors journal February 2011
Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations journal March 2014
Real-space renormalization group with effective interactions journal February 2001
Contractor renormalization group technology and exact Hamiltonian real-space renormalization group transformations journal September 1996
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces journal August 1988
Explorative computational study of the singlet fission process journal April 2012
Low entanglement wavefunctions: Low entanglement wavefunctions journal May 2012
Ground States of Constrained Systems: Application to Cerium Impurities journal December 1984
Density matrix formulation for quantum renormalization groups journal November 1992
A Theory of Sensitized Luminescence in Solids journal May 1953
The generalized active space concept in multiconfigurational self-consistent field methods journal July 2011
The Density Matrix Renormalization Group in Quantum Chemistry journal May 2011
Ab initio configuration interaction description of excitation energy transfer between closely packed molecules journal January 2008
Model Hamiltonian Analysis of Singlet Fission from First Principles journal June 2014
Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy journal January 1998
Conditions for the definition of a strictly diabatic electronic basis for molecular systems journal December 1982
Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization journal August 2010
Emission spectroscopy of dissociating H 2 S: Influence of nonadiabatic coupling journal November 1994
High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds journal June 2009
Constrained Density Functional Theory journal November 2011
Calculating electron transfer couplings by the Spin-Flip approach: energy splitting and dynamical correlation effects journal May 2004
The density-matrix renormalization group in the age of matrix product states journal January 2011
Sur la théorie des perturbations des états liés journal March 1958
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces journal September 1999
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method journal November 2003
A quasi-complete active space self-consistent field method journal January 2000
An efficient implementation of the full-CI method using an (n–2)-electron projection space journal June 1989
An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution journal April 2000
Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method journal April 2013
Renormalized excitonic method in terms of block excitations: Application to spin lattices journal December 2005
Contractor Renormalization Group Method: A New Computational Technique for Lattice Systems journal October 1994
Implementation of renormalized excitonic method at ab initio level journal September 2011
Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives journal June 2009
A new fragment-based approach for calculating electronic excitation energies of large systems journal January 2012
Direct construction of diabatic states in the CASSCF approach. Application to the conical intersection of the 1A2 and 1B1 excited states of ozone journal December 1993
A connection between intramolecular long-range electron, hole, and triplet energy transfers journal May 1989
Calculation of transition density matrices by nonunitary orbital transformations journal October 1986
The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions journal June 2009
Communication: Active-space decomposition for molecular dimers journal July 2013
Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange journal March 2013
Rate expressions for excitation transfer. II. Electronic considerations of direct and through–configuration exciton resonance interactions journal December 1994
An efficient and near linear scaling pair natural orbital based local coupled cluster method journal January 2013
Discovery of a General Method of Solving the Schrödinger and Dirac Equations That Opens a Way to Accurately Predictive Quantum Chemistry journal June 2012
Classical Valence Bond Approach by Modern Methods journal November 2011

Similar Records

Related Subjects