Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …

TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

We present an analysis of the performances of a parameter free density functional model
(PBE0) obtained combining the so called PBE generalized gradient functional with a …

Time dependent density functional methods are applied in the adiabatic approximation to
compute low-lying electronic excitations of N2, ethylene, formaldehyde, pyridine and …

Time-dependent density-functional (TDDFT) methods are applied within the adiabatic
approximation to a series of molecules including C 70. Our implementation provides an …

This paper presents an evaluation of the performance of time-dependent density-functional
response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation …

Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …

A computationally simple method for molecular excited states, namely, the Tamm–Dancoff
approximation to time-dependent density functional theory, is proposed and implemented …

There is a broad interest in properties of electronic excited states ranging from spectroscopy
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …