Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator

Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order

(2013) Caroline M. Krauter et al.   JOURNAL OF CHEMICAL PHYSICS

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

(2013) Evgeny Epifanovsky et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the importance of excited state dynamic response electron correlation in polarizable embedding methods

(2012) Janus J. Eriksen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs

(2011) Nina O. C. Winter et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-component-scaled Møller–Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties

(2010) Reinhold F. Fink   JOURNAL OF CHEMICAL PHYSICS

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory

(2010) Jürgen Plötner et al.   Journal of Chemical Theory and Computation

Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules

(2009) Jan Hendrik Starcke et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene

(2009) Young Min Rhee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches

(2009) Songwut Suramitr et al.   THEORETICAL CHEMISTRY ACCOUNTS

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction

(2008) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states

(2008) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine

(2007) O. Plekan et al.   CHEMICAL PHYSICS