[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 …
Theory of electronic resonances: fundamental aspects and recent advances
TC Jagau - Chemical Communications, 2022 - pubs.rsc.org
Electronic resonances are states that are unstable towards loss of electrons. They play
critical roles in high-energy environments across chemistry, physics, and biology but are …
critical roles in high-energy environments across chemistry, physics, and biology but are …
[HTML][HTML] From orbitals to observables and back
AI Krylov - The Journal of Chemical Physics, 2020 - pubs.aip.org
Molecular orbital framework is of central importance in chemistry. Often used by chemists
and physicists to gain insight into molecular properties, Hartree–Fock or Kohn–Sham …
and physicists to gain insight into molecular properties, Hartree–Fock or Kohn–Sham …
Ab Initio Molecular Dynamics of Temporary Anions Using Complex Absorbing Potentials
JA Gyamfi, TC Jagau - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-
energy electrons, is difficult to model with standard quantum-chemical methods because the …
energy electrons, is difficult to model with standard quantum-chemical methods because the …
Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole
We report a combined experimental and theoretical investigation of electron–molecule
interactions using pyrrole as a model system. Experimental two-dimensional electron energy …
interactions using pyrrole as a model system. Experimental two-dimensional electron energy …
[HTML][HTML] Comparative study of methodologies for calculating metastable states of small to medium-sized molecules
We present a benchmarking study on the performance of two methods at the forefront of
studying electronic metastable states of molecules: the orbital stabilization method and the …
studying electronic metastable states of molecules: the orbital stabilization method and the …
Locating exceptional points on multidimensional complex-valued potential energy surfaces
We present a method for locating non-Hermitian degeneracies, called exceptional points
(EPs), and minimum-energy EPs between molecular resonances using the complex …
(EPs), and minimum-energy EPs between molecular resonances using the complex …
Analytic Evaluation of Nonadiabatic Couplings within the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method
We present the theory for the evaluation of nonadiabatic couplings (NACs) involving
resonance states within the complex absorbing potential equation-of-motion coupled-cluster …
resonance states within the complex absorbing potential equation-of-motion coupled-cluster …
Understanding processes following resonant electron attachment: Minimum-energy crossing points between anionic and neutral potential energy surfaces
The equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method with and
without a complex absorbing potential (CAP) is applied for the study of the complex potential …
without a complex absorbing potential (CAP) is applied for the study of the complex potential …
A new strategy to optimize complex absorbing potentials for the computation of resonance energies and widths
JA Gyamfi, TC Jagau - Journal of Chemical Theory and …, 2024 - ACS Publications
Complex absorbing potentials (CAPs) are artificial potentials added to electronic
Hamiltonians to make the wave function of metastable electronic states square-integrable …
Hamiltonians to make the wave function of metastable electronic states square-integrable …