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Gaussian & GaussView Gaussian Input File Structure. Gradients/Geometry optimizations Frequencies (IR/Raman, NMR, etc.) Other properties Populations analyses Electrostatic potentials NMR tensors Several solvation models (PCM, COSMOS) Two and three layer ONIOM – E, grad, freq Transition state search IRC for reaction pathġ3 New in Gaussian 03/09 Molecular Dynamics BOMD – Born-Oppenheimer MDĪDMP – Atom-Centered Density Matrix Propagation Periodic Boundary Conditions (PBC) – HF and DFT energies and gradients Properties with ONIOM models Spin-spin coupling and other additions to spectroscopic properties Also – improved algorithms for initial guesses in DFT and faster SCF convergence
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Current version Vendor’s website:Įnergies MM: AMBER, Dreiding, UFF force field Semiempirical: CNDO, INDO, MINDO/3, MNDO, AM1, PM3 HF: closed-shell, restricted/unrestricted open-shell DFT: many local/nonlocal functionals to choose MP: 2nd-5th order direct and semi-direct methods CI: single and double CC: single, double, triples contribution High accuracy methods: G1, G2, CBS, etc. GaussView is a graphical user interface (GUI) designed to be used with Gaussian to make calculation preparation and output analysis easier, quicker and more efficient. Most widely used computational chemistry package. Training, Workshops/Short Courses – currently 4, one more to come soon Conduct research and engagement projects in Computational Chemistry Development of DFT theory and concept tools Applications in biological and material science systems Research Computing Center, ITS Research Computing Center, ITS 7 7Ĩ About You Name, department, group, interest?Īny experience before with Gaussian or GaussView? What do you expect to use them? What kind of systems?ĩ Gaussian & GaussView Gaussian is a general purpose electronic structure package for use in computational chemistry.
#GAUSSVIEW 6 README SOFTWARE#
from Chemistry, UNC-CH Currently Senior Computational Research Computing Center, UNC-CH Responsibilities: Support Computational Chemistry/Physics/Material Science software Support Programming (FORTRAN/C/C++) tools, code porting, parallel computing, etc. Gaussian & GaussView Intro to Scientific Computing About Myself 9/25/200 Ph.D. Where and who are we and what do we do? ITS Manning: 211 Manning Drive Website Groups Infrastructure - Hardware User Support - Software Engagement - Collaborationħ About Myself Ph.D.
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211 Manning Drive 10 Divisions/Departments Information Security IT Infrastructure and Operations Research Computing Center Teaching and Learning User Support and Engagement Office of the CIO Communication TechnologiesĜommunications Enterprise Applications Finance and Administration Physical locations: 401 West Franklin St. Introduction to Scientific Computing An account on Emeraldĥ About Us ITS – Information Technology Services
#GAUSSVIEW 6 README HOW TO#
How to prepare input files via GaussView How to run G03 jobs on UNC-CH servers How to view G03 results Learn selected advanced topics Hands-on experiments Gaussian & GaussView Agenda Introduction Capabilities Input File Preparation Gaussian GUI – GaussView Run G03 UNC-CH Some Advanced Topics Hands-on Experiments – next hour The PPT format of this presentation is available here: /afs/isis/depts/its/public_html/divisions/rc/training/scientific/short_courses/ Research Computing Center, ITSģ Course Goal What Gaussian/GaussView packages are Research Computing Center, ITS University of North Carolina at Chapel Hill Research Computing Center, ITSĢ Agenda Introduction Capabilities Input File Preparation Gaussian & GaussView The Title Slide: Add the name of the presentation, the appropriate division or presenter and date of the presentation.