A constrained configuration interaction method
نویسندگان
چکیده
منابع مشابه
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...
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Analytic energy gradients for constrained DFT- configuration interaction Citation
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 ...
متن کاملAnalytic 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 ...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1983
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v83-439