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CAESAR Version 1.0
Purpose | Components | Download | User's Guide
  • Purpose
    • To analyze crystal structures.
    • To calculate and analyze molecular electronic structure of a molecule or a molecular fragment of a crystal using the extended Hückel method.
    • To perform electronic band structure calculations for a crystalline solid using the extended Hückel method.
    • To calculate and analyze Fermi surfaces of a metallic solid.
    • To calculate and analyze partial and total electron density distributions of two-dimensional slabs designed to simulate atomic and molecular resolution STM and AFM images of surfaces.

  • Module Components of CAESAR 1.0 (CAESAR 1)
Module Description
Builder To create, edit and analyze structural details of a crystalline solid.
MC To calculate MOs for molecules and perform FMO, DOS and DOP analysis.
MP To visualize and analyze interactively the results obtained by MC.
newMI To create input files for MC.
BC To carry out electronic band structure calculations using EHTB method.
newBI To create input files for BC.
PC To perform property calculations, i.e., band dispersion relations, DOS, PDOS, and COOP.
PP To visualize and analyze interactively the results obtained by PC.
newPI To create input files for PC.
FC To generate Fermi surfaces for partially filled bands of solids.
FP To visualize and analyze interactively the results obtained by FC.
newFI To create input files for FC.
DC To calculate electron density plots for a solid or a layered structure on a cross-section plane.
DP To visualize and analyze interactively the results obtained by DC.
newDI To create input files for DC.


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