Complete-active-space extended Koopmans theorem method

Extended Koopmans' theorem at the second‐order perturbation theory

(2020) Yonghao Gu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Recent developments in the general atomic and molecular electronic structure system

(2020) Giuseppe M. J. Barca et al.   JOURNAL OF CHEMICAL PHYSICS

Dyson-orbital concepts for description of electrons in molecules

(2020) J. V. Ortiz   JOURNAL OF CHEMICAL PHYSICS

Asymptotic behavior of the average local ionization energy in finite basis sets

(2020) Amer M. El-Samman et al.   JOURNAL OF CHEMICAL PHYSICS

First Ionization Energy as the Asymptotic Limit of the Average Local Electron Energy

(2020) Amer M. El-Samman et al.   Journal of Chemical Theory and Computation

State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method

(2018) Uğur Bozkaya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Canonical form of the Hartree-Fock orbitals in open-shell systems

(2014) Boris N. Plakhutin et al.   JOURNAL OF CHEMICAL PHYSICS

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

(2012) Joseph Vincent Ortiz   Wiley Interdisciplinary Reviews-Computational Molecular Science

A generalization of the hartree-fock one-particle potential

(2010) Orville W. Day et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An extension of koopmans' theorem III. ionization energies of the open-shell atoms Li and B

(2010) Robert C. Morrison et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Koopmans’s theorem in the restricted open-shell Hartree–Fock method. II. The second canonical set for orbitals and orbital energies

(2010) Ernest R. Davidson et al.   JOURNAL OF CHEMICAL PHYSICS

Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited

(2009) Diederik Vanfleteren et al.   JOURNAL OF CHEMICAL PHYSICS

Validity of the Extended Koopmans’ Theorem

(2009) Matthias Ernzerhof   Journal of Chemical Theory and Computation

Koopmans’ Theorem in the Restricted Open-Shell Hartree−Fock Method. 1. A Variational Approach†

(2009) Boris N. Plakhutin et al.   JOURNAL OF PHYSICAL CHEMISTRY A