4.7 Article

An improved Slater's transition state approximation

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals

Kimihiko Hirao et al.

Summary: Long-range-corrected (LC) functionals were investigated for their applicability to a Kohn-Sham (KS) Koopmans'-type theorem. The study found that optimally tuned LC functionals, when combined with appropriate exchange-correlation functionals, accurately predicted the ionization potential of outer valence levels, comparable to highly accurate ab initio theory. However, the accuracy was lower for inner valence and core levels. Overall, the method represents an effective one-electron orbital theory with a simple formulation and practical application.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Chemistry, Physical

NTChem: A High-Performance Software Package for Quantum Molecular Simulation

Takahito Nakajima et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)

Article Chemistry, Multidisciplinary

Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies

Rahul Kar et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Article Chemistry, Physical

On Koopmans' theorem in density functional theory

Takao Tsuneda et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Koopmans' springs to life

Ulrike Salzner et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)