[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 …
Interatomic and intermolecular Coulombic decay
Interatomic or intermolecular Coulombic decay (ICD) is a nonlocal electronic decay
mechanism occurring in weakly bound matter. In an ICD process, energy released by …
mechanism occurring in weakly bound matter. In an ICD process, energy released by …
Quantum chemical approaches to the calculation of NMR parameters: From fundamentals to recent advances
IL Rusakova - Magnetochemistry, 2022 - mdpi.com
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants
and chemical shifts are always in progress. They never stay the same due to permanently …
and chemical shifts are always in progress. They never stay the same due to permanently …
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 …
Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level
D Mester, M Kállay - Journal of Chemical Theory and …, 2023 - ACS Publications
The double-hybrid (DH) time-dependent density functional theory is extended to vertical
ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting …
ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting …
Fourth-Order Algebraic Diagrammatic Construction for Electron Detachment and Attachment: The IP-and EA-ADC (4) Methods
We present a non-Dyson fourth-order algebraic diagrammatic construction formulation of the
electron propagator, featuring the distinct IP-and EA-ADC (4) schemes for the treatment of …
electron propagator, featuring the distinct IP-and EA-ADC (4) schemes for the treatment of …
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 …
Non-Dyson algebraic diagrammatic construction theory for charged excitations in solids
We present the first implementation and applications of non-Dyson algebraic diagrammatic
construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC) …
construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC) …
The multistate quantum Monte Carlo algebraic diagrammatic construction method
AH Kulahlioglu, A Dreuw - The Journal of Physical Chemistry A, 2023 - ACS Publications
A multistate formulation of the recently developed quantum Monte Carlo (QMC) algebraic
diagrammatic construction (ADC) method, QMCADC, is presented. QMCADC solves the …
diagrammatic construction (ADC) method, QMCADC, is presented. QMCADC solves the …
Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking
The third-order algebraic-diagrammatic construction method for studies of electron
detachment processes within the electron propagator framework [IP-ADC (3)] was extended …
detachment processes within the electron propagator framework [IP-ADC (3)] was extended …