Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

A new versatile code based on Python scripts was developed to calculate spin–orbit
coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

The BDF (Beijing Density Functional) program package is in the first place a platform for
theoretical and methodological developments, standing out particularly in relativistic …

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …

Conspectus Single-excitation methods, namely, configuration interaction singles and time-
dependent density functional theory (TDDFT), along with semiempirical versions thereof …

We present a complete derivation of derivative couplings between excited states in the
framework of adiabatic time-dependent density functional response theory. Explicit working …

For a system without spin–orbit coupling, the (i) nuclear plus electronic linear momentum
and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus …

We have developed a numerical differentiation scheme that eliminates evaluation of overlap
determinants in calculating the time-derivative nonadiabatic couplings (TDNACs) …