[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 …
Algebraic diagrammatic construction schemes employing the intermediate state formalism: Theory, capabilities, and interpretation
A Dreuw, A Papapostolou… - The Journal of Physical …, 2023 - ACS Publications
Algebraic diagrammatic construction (ADC) schemes represent a family of ab initio methods
for the calculation of excited electronic states and electron-detached and-attached states. All …
for the calculation of excited electronic states and electron-detached and-attached states. All …
Progress in the theory of x-ray spectroscopy: From quantum chemistry to machine learning and ultrafast dynamics
The development of high-brilliance third-and fourth-generation light sources such as
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …
Single‐reference coupled cluster methods for computing excitation energies in large molecules: the efficiency and accuracy of approximations
R Izsák - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …
cluster (CC) energies including excitations up to a perturbative triples correction for …
ddX: Polarizable continuum solvation from small molecules to proteins
Polarizable continuum solvation models are popular in both, quantum chemistry and in
biophysics, though typically with different requirements for the numerical methods. However …
biophysics, though typically with different requirements for the numerical methods. However …
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
ADC‐connect (adcc) is a hybrid python/C++ module for performing excited state calculations
based on the algebraic‐diagrammatic construction scheme for the polarization propagator …
based on the algebraic‐diagrammatic construction scheme for the polarization propagator …
Algebraic diagrammatic construction theory for simulating charged excited states and photoelectron spectra
Charged excitations are electronic transitions that involve a change in the total charge of a
molecule or material. Understanding the properties and reactivity of charged species …
molecule or material. Understanding the properties and reactivity of charged species …
Avoiding electron spill-out in QM/MM calculations on excited states with simple pseudopotentials
QM/MM calculations of electronic excitations with diffuse basis sets often have large errors
due to spill-out of electrons from the quantum subsystem. The Pauli repulsion of the …
due to spill-out of electrons from the quantum subsystem. The Pauli repulsion of the …
Simulating X-ray emission spectroscopy with algebraic diagrammatic construction schemes for the polarization propagator
The calculation of X-ray emission spectra has been addressed with the algebraic
diagrammatic construction (ADC) scheme, using a core-ionized wave function as the …
diagrammatic construction (ADC) scheme, using a core-ionized wave function as the …
State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem
We have developed a reduced-cost algebraic diagrammatic construction (ADC) method
based on state-specific frozen natural orbital and natural auxiliary functions. The newly …
based on state-specific frozen natural orbital and natural auxiliary functions. The newly …