Ab initio nonadiabatic quantum molecular dynamics
BFE Curchod, TJ Martínez - Chemical reviews, 2018 - ACS Publications
The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …
the framework defining the potential energy surfaces that are used for much of our pictorial …
Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
AA Granovsky - The Journal of chemical physics, 2011 - pubs.aip.org
The distinctive desirable features, both mathematically and physically meaningful, for all
partially contracted multi-state multi-reference perturbation theories (MS-MR-PT) are …
partially contracted multi-state multi-reference perturbation theories (MS-MR-PT) are …
[HTML][HTML] Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
T Shiozaki, W Győrffy, P Celani… - The Journal of Chemical …, 2011 - pubs.aip.org
The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky
[J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state …
[J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state …
A general method to describe intersystem crossing dynamics in trajectory surface hopping
S Mai, P Marquetand, L González - International Journal of …, 2015 - Wiley Online Library
Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …
by UV‐Vis light, thereby playing an important role in many environmental, biological and …
Multireference electron correlation methods: Journeys along potential energy surfaces
JW Park, R Al-Saadon, MK MacLeod… - Chemical …, 2020 - ACS Publications
Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
Analytical derivative coupling for multistate CASPT2 theory
JW Park, T Shiozaki - Journal of chemical theory and computation, 2017 - ACS Publications
The probability of nonradiative transitions in photochemical dynamics is determined by the
derivative couplings, the couplings between different electronic states through the nuclear …
derivative couplings, the couplings between different electronic states through the nuclear …
Optimizing conical intersections by spin− flip density functional theory: application to ethylene
N Minezawa, MS Gordon - The Journal of Physical Chemistry A, 2009 - ACS Publications
Conical intersections (CIs) of ethylene have been successfully determined using spin-flip
density functional theory (SFDFT) combined with a penalty-constrained optimization method …
density functional theory (SFDFT) combined with a penalty-constrained optimization method …
Analytic first-order derivatives of (X) MS, XDW, and RMS variants of the CASPT2 and RASPT2 methods
Y Nishimoto, S Battaglia, R Lindh - Journal of Chemical Theory …, 2022 - ACS Publications
Crossings between states involve complex electronic structures, making the accurate
characterization of the crossing point difficult. In this study, the analytic derivatives of three …
characterization of the crossing point difficult. In this study, the analytic derivatives of three …
Photoisomerization of stilbene: A spin-flip density functional theory approach
N Minezawa, MS Gordon - The Journal of Physical Chemistry A, 2011 - ACS Publications
The photoisomerization process of 1, 2-diphenylethylene (stilbene) is investigated using the
spin-flip density functional theory (SFDFT), which has recently been shown to be a …
spin-flip density functional theory (SFDFT), which has recently been shown to be a …