General inquires or support questions:

Facility Director, Dr. Kathleen Durkin:

Facility Scientist, Dr. Dave Small:

Tutorials and related documents:
We have paper copies in 175 Tan Hall, but here are google doc or html versions.

Computational Methods Summary

Linux - Basic Commands

Intro to Cambridge Structural Database

Intro to Gaussian16
(Spreadsheet for this tutorial)

Gaussian SN2 Transition State

Gaussian Spin Polarization

Gaussian TDDFT - Gas Phase

Gaussian TDDFT - Solution Phase

xtb and related programs:
Introduction to xtb and CREST calculations

Molecular Structure Searches in CREST and xtb

Running xtb via Gaussian

Running multiple xtb/Gaussian jobs automatically

ORCA and related programs:
ORCA Basics

Excited States in ORCA: STEOM-DLPNO-CCSD

ORCA Version Notes

Other how-to documents:
Basis Sets

Modeling the steps of an organic synthesis: Part 1. Part 2. Part 3. Part 4.

Calculating Reduction Potentials with DFT

Maestro and related programs:

Tips on using Maestro via X2Go (for remote use).

Intro to Molecular Mechanics in Macromodel + Maestro: Conformers of Lactose

This Lactose tutorial uses the Glyco Sciences DB

Glide + Maestro - Intro to Docking

Desmond + Maestro - Intro to Molecular Dynamics

Maestro Reference Card (pdf)

Maestro Keyboard Shortcuts

Maestro Documentation and Tutorials

Jaguar + Maestro - DFT and Electrostatic Potential Surface

Older Tutorials - PDFS - Not regularily updated

Materials Studio:

Intro to Materials Studio

Building a COF in Materials Studio


QChem Primer

Q-Chem/IQmol tips

Sample files for many tutorials are here.