Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory
The density functional theory (DFT) and linear response (LR) time-dependent (TD)-DFT are
of the utmost importance for routine computations. However, the single reference formulation …
of the utmost importance for routine computations. However, the single reference formulation …
Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT
Conspectus While traditional quantum chemical theories have long been central to
research, they encounter limitations when applied to complex situations. Two of the most …
research, they encounter limitations when applied to complex situations. Two of the most …
OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem
The OpenQP (Open Quantum Platform) is a new open-source quantum chemistry library
developed to tackle sustainability and interoperability challenges in the field of …
developed to tackle sustainability and interoperability challenges in the field of …
Relativistic two-component time dependent density functional studies and Hirshfeld surface analysis of halogenated arylidenehydrazinylthiazole derivatives
Abstract Crystal structures of compounds 2-(2-chlorobenzylidene) hydrazinylthiazole (2a) 2-
(2-bromobenzylidene) hydrazineylthiazole (2b) were analyzed with single crystal XRD. Both …
(2-bromobenzylidene) hydrazineylthiazole (2b) were analyzed with single crystal XRD. Both …
Doubly Tuned Exchange–Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory
It is demonstrated that significant accuracy improvements in MRSF-TDDFT can be achieved
by introducing two different exchange–correlation (XC) functionals for the reference Kohn …
by introducing two different exchange–correlation (XC) functionals for the reference Kohn …
UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFT
An unrestricted version of Mixed-Reference Spin-Flip Time-Dependent Density Functional
Theory (UMRSF-TDDFT) was developed based on unrestricted Kohn–Sham orbitals (UKS) …
Theory (UMRSF-TDDFT) was developed based on unrestricted Kohn–Sham orbitals (UKS) …
Chemoexcited Formation and Radiationless Decay Dynamics of Firefly Chromophore
Multistate nonadiabatic dynamics combined with Mixed-Reference Spin-Flip Time-
Dependent Density Functional Theory (MRSF-TDDFT) were performed to investigate the …
Dependent Density Functional Theory (MRSF-TDDFT) were performed to investigate the …
Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT
Optimizing exchange–correlation functionals for both core/valence ionization potentials
(cIPs/vIPs) and valence excitation energies (VEEs) at the same time in the framework of …
(cIPs/vIPs) and valence excitation energies (VEEs) at the same time in the framework of …
Temperature Controlled Decay and Pendulum Dynamics of Green Fluorescent Protein (GFP) Chromophore
The excited-state dynamics of the GFP chromophore, HBDI–(anionic p-hydroxybenzylidene-
2, 3-dimethylimidazolinone), were investigated through a combination of theoretical …
2, 3-dimethylimidazolinone), were investigated through a combination of theoretical …
High-performance strategies for the recent MRSF-TDDFT in GAMESS
Multiple ERI (Electron Repulsion Integral) tensor contractions (METC) with several matrices
are ubiquitous in quantum chemistry. In response theories, the contraction operation, rather …
are ubiquitous in quantum chemistry. In response theories, the contraction operation, rather …