Table of Contents

Analysis Programs
Table of Contents
Introduction
Densf: Volume Maps
Input
Input/Output files
Grid
Inline Grid
Units
Density
Kinetic Energy Density and Electron Localization Function (ELF)
Laplacian of the Density
Gradient of the Density
Hessian of the Density
Potential
Orbitals
NOCV
Generic orbitals
Result: TAPE41
Sections on TAPE41
Notes
Contents of TAPE41
Cntrs: Contour Plots
Input
Result
ADFPLT: GUI for volume Maps
Dos: Density of States
Introduction
Mulliken population analysis
Density of states analyses based on Mulliken population analysis
Generalizations of OPDOS, GPDOS, PDOS
Input
Energy scan values
Peak widening
Result files
Densities of States
Adfnbo, gennbo: NBO analysis
Adf2aim: make input for Xaim (Bader's analysis)

Copyright Terms of UsePrivacy Policy