We elucidate the approaches used to incorporate electron correlation in existing semiempirical molecular orbital theory (SEMO) methods and compare them with the techniques used in other quantum chemical methods. After analyzing expressions for electron correlation in ab initio wavefunction theory, density functional theory, and density functional-based tight-binding (TB) methods, we suggest a framework for developing hybrid TB-SEMO methods. We provide a numerical proof-of-concept for such a method based on the OM2 method
The use of sophisticated methods for modeling complex systems is gaining ever more importance recent...
We review the current status of quantum chemistry as a predictive tool of chemistry and molecular ph...
The electron-electron correlation term in the electronic energy of a molecule is the most difficult ...
Hartree-Fock theory, a computational method to solve electronic structure of molecules, is reviewed ...
The semiempirical methods of quantum chemistry are reviewed, with emphasis on established neglect of...
This dissertation is concerned with the development and applications of approaches to the electron c...
There has been dramatic progress in the development of electron correlation techniques for the accur...
coupled cluster We give a detailed description of recent developments in reduced scaling ab initio m...
The accurate description of short-range electron correlation represents a fundamental challenge for ...
The ab initio calculation of wave functions for small polyatomic molecules is now feasible but is ti...
One of the central problems of solid state physics and quantum chemistry is to find an accurate and ...
The idea of interpreting the semiempirical MO theories from a constrained variational point of view ...
We develop a new family of electronic structure methods for capturing at the same time the dynamic a...
Author Institution: Jackson Laboratory, E.I. du Pont de Nemours and Company; Department of Chemistry...
The problem of electron correlation in the field of atomic and molecular structure calculations is b...
The use of sophisticated methods for modeling complex systems is gaining ever more importance recent...
We review the current status of quantum chemistry as a predictive tool of chemistry and molecular ph...
The electron-electron correlation term in the electronic energy of a molecule is the most difficult ...
Hartree-Fock theory, a computational method to solve electronic structure of molecules, is reviewed ...
The semiempirical methods of quantum chemistry are reviewed, with emphasis on established neglect of...
This dissertation is concerned with the development and applications of approaches to the electron c...
There has been dramatic progress in the development of electron correlation techniques for the accur...
coupled cluster We give a detailed description of recent developments in reduced scaling ab initio m...
The accurate description of short-range electron correlation represents a fundamental challenge for ...
The ab initio calculation of wave functions for small polyatomic molecules is now feasible but is ti...
One of the central problems of solid state physics and quantum chemistry is to find an accurate and ...
The idea of interpreting the semiempirical MO theories from a constrained variational point of view ...
We develop a new family of electronic structure methods for capturing at the same time the dynamic a...
Author Institution: Jackson Laboratory, E.I. du Pont de Nemours and Company; Department of Chemistry...
The problem of electron correlation in the field of atomic and molecular structure calculations is b...
The use of sophisticated methods for modeling complex systems is gaining ever more importance recent...
We review the current status of quantum chemistry as a predictive tool of chemistry and molecular ph...
The electron-electron correlation term in the electronic energy of a molecule is the most difficult ...