ASH (quantum mechanics/molecular mechanics) input and output files including the mamba Python/package environment details and CHARMM36m protein force field files.

This dataset includes R scripts for generating figures from the manuscript: calculated vs. experimental plot of fundamental gaps band structures. Band structures are comp[...]

The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approxim[...]

We developed an efficient active-space particle-particle random phase approximation (ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular[...]

The extent of electronic wave function delocalization for the charge carrier (electron or hole) in double helical DNA plays an important role in determining the DNA charg[...]

Kohn-Sham density functional theory has been the most popular method in electronic structure calculations. To fulfill the increasing accuracy requirements new approximate[...]

Density functional theory offers accurate structure prediction at acceptable computational cost but commonly used approximations suffer from delocalization error; this re[...]

Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly[...]