[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 …
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 …
Progress in time-dependent density-functional theory
ME Casida, M Huix-Rotllant - Annual review of physical …, 2012 - annualreviews.org
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Spin-flip methods in quantum chemistry
D Casanova, AI Krylov - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
This Perspective discusses salient features of the spin-flip approach to strong correlation
and describes different methods that sprung from this idea. The spin-flip treatment exploits …
and describes different methods that sprung from this idea. The spin-flip treatment exploits …
BDF: A relativistic electronic structure program package
The BDF (Beijing Density Functional) program package is in the first place a platform for
theoretical and methodological developments, standing out particularly in relativistic …
theoretical and methodological developments, standing out particularly in relativistic …
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
We report an implementation of the spin-flip (SF) variant of time-dependent density
functional theory (TD-DFT) within the Tamm-Dancoff approximation and non-collinear (NC) …
functional theory (TD-DFT) within the Tamm-Dancoff approximation and non-collinear (NC) …
[HTML][HTML] Essentials of relativistic quantum chemistry
W Liu - The Journal of chemical physics, 2020 - pubs.aip.org
Relativistic quantum chemistry has evolved into a fertile and large field and is now becoming
an integrated part of mainstream chemistry. Yet, given the much-involved physics and …
an integrated part of mainstream chemistry. Yet, given the much-involved physics and …
[HTML][HTML] Thermodynamics of ligand-protein interactions: implications for molecular design
AK Bronowska - … -Interaction Studies-Solids, Liquids and Gases, 2011 - intechopen.com
Biologically relevant macromolecules, such as proteins, do not operate as static, isolated
entities. On the contrary, they are involved in numerous interactions with other species, such …
entities. On the contrary, they are involved in numerous interactions with other species, such …
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) as a simple yet accurate method for diradicals and diradicaloids
Due to their multiconfigurational nature featuring strong electron correlation, accurate
description of diradicals and diradicaloids is a challenge for quantum chemical methods …
description of diradicals and diradicaloids is a challenge for quantum chemical methods …
Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) …
The use of the mixed reference (MR) reduced density matrix, which combines reduced
density matrices of the MS=+ 1 and− 1 triplet-ground states, is proposed in the context of the …
density matrices of the MS=+ 1 and− 1 triplet-ground states, is proposed in the context of the …