Model space diabatization for quantum photochemistry

Full-dimensional diabatic potential energy surfaces including dissociation: The 2E″ state of NO3

(2014) Wolfgang Eisfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Diabatization based on the dipole and quadrupole: The DQ method

(2014) Chad E. Hoyer et al.   JOURNAL OF CHEMICAL PHYSICS

Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

(2013) Ke R. Yang et al.   CHEMICAL PHYSICS LETTERS

Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol

(2013) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

(2012) Wolfgang Domcke et al.   Annual Review of Physical Chemistry

Quantum dynamical study of the electronic nonadiabaticity in the D + DBr → Br(Br*) + D2 reaction on new diabatic potential energy surfaces

(2012) Ai-Jie Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Photochemistry in a dense manifold of electronic states: Photodissociation of CH2ClBr

(2012) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the nonadiabatic coupling” [J. Chem. Phys. 131, 124128 (2009)]

(2011) A. J. C. Varandas   JOURNAL OF CHEMICAL PHYSICS

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

(2011) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

The generalized active space concept in multiconfigurational self-consistent field methods

(2011) Dongxia Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions

(2011) Ryo Ebisuzaki et al.   Journal of Chemical Theory and Computation

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

(2009) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

(2008) Rosendo Valero et al.   Journal of Chemical Theory and Computation

Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+

(2008) Rosendo Valero et al.   JOURNAL OF PHYSICAL CHEMISTRY A

HN2(2A‘) Electronic Manifold. II.AbInitioBased Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle

(2008) Vinícius C. Mota et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multi-reference coupled-cluster study of the ionic-neutral curve crossing LiF

(2008) Michael Hanrath   MOLECULAR PHYSICS