The following are programs we use in our group (click for links):

Computational Software

DFT & CASSCF calculations: ORCA
Visualizing Orbitals: Chimera
Building and centering structures: Avogadro
Visualizing calculated frequencies: Chemcraft
Visualizing calculations: MOAnalyzer
Multiplet theory: CTM4XAS

Data Analysis Software

XAS data processing and fitting: EXAFSPAK
XAS data processing: Athena
Needed to run EXAFSPAK: Xming
Crystallography: Wingx
Crystallography: SHELX

Additional Links

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Computational Cluster: NSF XSEDE
Stanford Synchrotron Radiation Lightsource: SSRL
Symmetry/Group Theory Practice: Symmetry@Otterbein
Orbital Visualization: The Orbitron