[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 …
Density functional theory for transition metals and transition metal chemistry
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Psi4: an open‐source ab initio electronic structure program
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–
Fock and density‐functional theory to configuration interaction and coupled cluster. The …
Fock and density‐functional theory to configuration interaction and coupled cluster. The …
Radiation damage by extensive local water ionization from two-step electron-transfer-mediated decay of solvated ions
Biomolecular radiation damage is largely mediated by radicals and low-energy electrons
formed by water ionization rather than by direct ionization of biomolecules. It was speculated …
formed by water ionization rather than by direct ionization of biomolecules. It was speculated …
The Harvard clean energy project: large-scale computational screening and design of organic photovoltaics on the world community grid
This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search
for the next generation of organic solar cell materials. We give a broad overview of its setup …
for the next generation of organic solar cell materials. We give a broad overview of its setup …
Constrained density functional theory
Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …
problem, the rise of approximate density functional theory (DFT) as the method of choice for …
Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …
witnessed an advancement triggered by the development of advanced synchrotron light …
Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
The ultrafast light-activated electrocyclic ring-opening reaction of 1, 3-cyclohexadiene is a
fundamental prototype of photochemical pericyclic reactions. Generally, these reactions are …
fundamental prototype of photochemical pericyclic reactions. Generally, these reactions are …
Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
The DIRAC code for relativistic molecular calculations
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …