Density functional theory in Firefly is implemented for restricted, unrestricted, and restricted-open wavefunctions. For each wavefunction, energies and analytical gradients are available. Analytical Hessians are currently not available. Instead, Hessians can be calculated in a semi-numerical fashion. Double hybrid functionals are an exception – for these functionals, only energies are currentl...

It is an understatement to say that the density functional theory (DFT) has strongly influenced the evolution of quantum chemistry during the past 15 years; the term “revolutionalized” is perhaps more appropriate. Based on the famous Hohenberg and Kohn theorems,1 DFT provided a sound basis for the development of computational strategies for obtaining information about the energetics, structure,...

Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In this context ordinary density functional theory corresponds to the space of one-body multiplication operators. When the operators close under commutation to f...

the stacking mechanism of the 1h-4h proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. for quantitative description of this process by means of the quamtumchemicalmethod density functional theory (dft) the activation energy (