A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …

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

This Perspective discusses salient features of the spin-flip approach to strong correlation
and describes different methods that sprung from this idea. The spin-flip treatment exploits …

In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …

Chemiluminescence (CL) utilizing chemiexcitation for energy transformation is one of the
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …

The density functional theory (DFT) and linear response (LR) time-dependent (TD)-DFT are
of the utmost importance for routine computations. However, the single reference formulation …

We present hybrid multiconfiguration density coherence functional theory (HMC-DCFT), and
we optimize a density coherence functional by parametrization against a diverse data set of …

The SF-ORMAS-PDFT (spin-flip occupation restricted multiple active space-pair density
functional theory) approach combines the SF-ORMAS-CI method with the MC-PDFT method …

The accurate description of reaction barrier heights is challenging for quantum mechanical
methods due to the need for a balanced treatment of dynamic and static correlation energies …

Analytic non-adiabatic coupling matrix elements (NACME) are derived and implemented for
the spin-flip occupation restricted multiple active space configuration interaction (SF-ORMAS …