CAESAR Version 2.0

Purpose | Components | Download

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 create 3D plots of molecular orbitals.

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 cerate 3D plots of Fermi surfaces.

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.

To cerate 3D plots of electron density.

Module Components of CAESAR 2.0 (CAESAR 2)

Module	Description
MASC	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.
mascM	To create 3D plots of molecular orbitals.
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.
mascF	To create 3D plots of Fermi surfaces.
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.
mascD	To create 3D plots of electron density.