Automatic differentiation (AD) has become an important tool for optimization problems in
computational science, and it has been applied to the Hartree–Fock method. Although the …

We present an efficient implementation of multireference algebraic diagrammatic
construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron …

Density functional theory (DFT) is a significant computational tool that has substantially
influenced chemistry, physics, and materials science. DFT necessitates parametrized …

To obtain observable physical or molecular properties such as ionization potential and
fluorescent wavelength with quantum chemical (QC) computation, multi-step computation …

QCforever is a wrapper designed to automatically and simultaneously calculate various
physical quantities using quantum chemical (QC) calculation software for blackbox …

To obtain observable physical or molecular properties like ionization potential and fluo-
rescent wavelength with quantum chemical (QC) computation, multi-step computation manip …