[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Accurate computation of quantum excited states with neural networks
We present an algorithm to estimate the excited states of a quantum system by variational
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …
Benchmarking TD-DFT and wave function methods for oscillator strengths and excited-state dipole moments
Using a set of oscillator strengths and excited-state dipole moments of near full configuration
interaction quality determined for small compounds, we benchmark the performances of …
interaction quality determined for small compounds, we benchmark the performances of …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies
Methods able to simultaneously account for both static and dynamic electron correlations
have often been employed, not only to model photochemical events but also to provide …
have often been employed, not only to model photochemical events but also to provide …
Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional …
We present a general approach to converge excited state solutions to any quantum
chemistry orbital optimization process, without the risk of variational collapse. The resulting …
chemistry orbital optimization process, without the risk of variational collapse. The resulting …
The quest for highly accurate excitation energies: A computational perspective
We provide an overview of the successive steps that made it possible to obtain increasingly
accurate excitation energies with computational chemistry tools, eventually leading to …
accurate excitation energies with computational chemistry tools, eventually leading to …
Reference energies for intramolecular charge-transfer excitations
With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …
organic compounds, we provide a series of highly accurate vertical transition energies for …
Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear–electronic orbital method
In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …
mechanically with either density functional theory or wave function based methods. In …