Computer Resources

Kavli ENSI provides high-performance computer graphics and computing resources for research at The Molecular Graphics and Computation Facility (MGCF) for Kavli ENSI researchers.

Founded in 1990, the MGCF is a research resource in computational chemistry and scientific visualization for over 50 research groups in the College of Chemistry and the wider campus community. The facility is staffed by 2 scientists with expertise in computational chemistry and technical consulting is available on project feasibility, equipment and software use.

For access, please contact Dr. Kathy Durkin, Director of MGCF < sends e-mail)>

Computer Hardware

There are two dedicated workstations for Kavli researchers at MGCF with Kavli specific software (listed below). In addition, Kavli researchers have full access to all MGCF resources as described on the MGCF website.


ADF is a DFT program which can be applied to isolated molecules, polymers, slabs, solids, etc. It can treat all elements of the periodic table and has relativistic methods (ZORA and spin-orbit coupling) to treat heavy nuclei. Bond energy decomposition, fragment orbitals, and charge decomposition options are available. QM/MM enables the treatment of many thousands of atoms. ADF includes meta-GGA and hybrid exchange-correlation functionals.


Comsol can simulate 1D, 2D and 3D physical processes that can be described with partial differential equations. We have 2 licenses types for Comsol. One is a Class Kit License (CKL) shared with a group in the Dept of Nuclear Engineering, and the other is a Research License (RL). The CKL is fully featured and allows for 25 simultaneous student users.

Igor Pro 8

Igor Pro 8 is an interactive software environment for experimentation with scientific and engineering data and for the production of publication-quality graphs and page layouts. Igor has been used by tens of thousands of technical professionals since its introduction in 1989.

Igor Pro combines powerful tools with an easy to use, point and click interface for the casual user together and a programming environment for the sophisticated user. Igor Pro’s plugin technology extends the built-in functionality with custom tools for data acquisition, instrument control, and computational tasks.

The latest Igor Pro 8 release contains hundreds of improvements, including 20 new operations, 5 new functions, and a new NetCDF XOP.

Gaussian and Gaussview

Gaussian is an electronic structure program with a wide variety of Hamiltonians and basis sets. Each Gaussian user is required to sign a license agreement. Contact Kathy Durkin if you wish to use the software in the MGCF and have not signed a license agreement. Gaussview is a graphical interface to set up and review Gaussian calculations. It has

built-in help pages and online documentation.


High-performance 3D FDTD-method (Finite-Difference Time-Domain) Maxwell solver for the design, analysis, and optimization of nanophotonic devices, processes, and materials. 3D CAD environment and parameterizable simulation objects, multi-coefficient models for accurate material modeling over large wavelength ranges, non-linear materials and spatially variable anisotropy, powerful post-processing capability, including far-field projections, band structure analysis, BSDF generation, Q-factor analysis and charge generation rate, extensive geometry import options, and scripting. The advanced conformal mesh gives high accuracy, even with coarse meshes. Bend loss, confinement factor, and modal area analysis. Simulate large planar waveguides with the accuracy of 3D. Simulate optical components using optical, electrical, and thermal multiphysics.

Materials Studio

Materials Studio is a suite program that also includes: Castep, Forcite, Gulp, and many other materials modeling tools. This is a client/server package with various computational chemistry modules, with a particular focus on applications in materials research.

Origin Pro

Origin does data analysis and publication-quality graphing. It has extended analysis tools in the following areas: Peak Fitting, Surface Fitting, Statistics, Signal Processing, Gadgets, Image Processing. The software is Windows only (there is no Mac or MGCF client).

Solidworks Professional Research

Solidworks is a 3D CAD program where you can create fully detailed parts, assemblies, production-level drawings, generate complex surfaces, sheet metal flat patterns, and structural welded assemblies. It includes wizards to automate designs, perform stress analysis, etc. Solidworks Professional includes libraries of standard parts and fasteners, tools to automatically estimate manufacturing costs and help convert imported geometry, and utilities that search designs for errors.

For Help and Training

Please email Facility Director, Dr. Kathy Durkin or Facility Scientist, Dr. Dave Small

For more information, please visit the Molecular Graphics and Computation Facility Website