Analytic energy gradients for constrained DFT- configuration interaction Citation

Analytic energy gradients for constrained DFT-configuration interaction.

The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration, with the gradient of the energy being ...

Constrained Density-Functional Theory—Configuration Interaction

In this thesis, I implemented a method for performing electronic structure calculations, “Constrained Density Functional Theory–Configuration Interaction” (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of electronic correlation which are not readily available in Density-Functional Theory but are a k...

Analytic Gradients of Configuration Interaction Energies

Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas.

Rigorously continuous and smooth potential energy surfaces, as well as exact analytic gradients, are obtained for a conductorlike screening solvation model (CPCM, a variant of the general COSMO) with Hartree-Fock (RHF, ROHF, UHF, and MCSCF) and density functional theory (R-DFT, RO-DFT, and U-DFT) methods using a new tessellation scheme, fixed points with variable areas (FIXPVA). In FIXPVA, sphe...

Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles.

We demonstrate that Boys-localized diabatic states do indeed exhibit small derivative couplings, as is required of quasidiabatic states. In doing so, we present a general formalism for calculating derivative couplings and analytic gradients for diabatic states. We then develop additional equations specific to the case of Boys-localized configuration-interaction singles (CIS)--in particular, the...