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A Chemist's Guide to Density Functional Theory || Electron Density and Hole Functions

โœ Scribed by Koch, Wolfram; Holthausen, Max C.

Publisher
Wiley
Year
2001
Weight
177 KB
Volume
10.1002/3527600043
Category
Article
ISBN
3527600043

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๐Ÿ“œ SIMILAR VOLUMES

A Chemist's Guide to Density Functional
A Chemist's Guide to Density Functional Theory || The Basic Machinery of Density Functional Programs
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## The Basic Machinery of Density Functional Programs The preceding six chapters provided an overview of the theoretical background and current state of the art of modern approximate density functional theory. We now turn to the more practical problem of how the strategies developed so far can be

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## Relative Energies and Thermochemistry Information about the energetic properties of molecules is at the heart of every quantum chemical investigation. In this chapter we will take a close look at the performance of current approximate density functionals when it comes to the determination of su