Now showing items 1-5 of 5
A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
We have recently extended the electron propagator theory to the treatment of any type of particle using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state. This approach, called APMO/PT, has been ...
Assessment of transition operator reference states in electron propagator calculations
The transition operator method combined with second-order, self-energy corrections to the electron propagator TOEP2 may be used to calculate valence and core-electron binding energies. This method is tested on a set of ...
Integral approximations in ab initio, electron propagator calculations
Treatments of interelectronic repulsion that avoid four-center integrals have been incorporated in ab initio, electron-propagator calculations with diagonal self-energy matrices. Whereas the formal scaling of arithmetic ...
Quasiparticle virtual orbitals in electron propagator calculations
The computational limits of accurate electron propagator methods for the calculation of electron binding energies of large molecules are usually determined by the rank of the virtual orbital space. Electron density ...
Efficient evaluation of analytic Fukui functions
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the ...