Input File – Example 1 # HF/6-31G(d) !Route section !Blank line water energy !Title section !Blank line 0 1 !Charge & multiplicity O -0.464 0.177 0.0 !Geometry in Cartesian Coordinate H -0.464 1.137 0.0 H 0.441 -0.143 0.0 !Blank line at the end
MP: 2nd-5th order direct and semi-direct methods.DFT: many local/nonlocal functionals to choose.HF: closed-shell, restricted/unrestricted open-shell.Semiempirical: CNDO, INDO, MINDO/3, MNDO, AM1, PM3.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.Gaussian is a general purpose electronic structure package for use in computational chemistry.What do you expect to use them? What kind of systems?.Any experience before with Gaussian or GaussView?.
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
Setting up gaussview 6 software#
from Chemistry, UNC-CH Currently Senior Computational Scientist Research Computing Center, UNC-CH Responsibilities: Support Computational Chemistry/Physics/Material Science software Support Programming (FORTRAN/C/C++) tools, code porting, parallel computing, etc. Research Computing Center Where and who are we and what do we do? ITS Manning: 211 Manning Drive Website Groups Infrastructure - Hardware User Support - Software Engagement - CollaborationĪbout Myself Ph.D.
211 Manning Drive 10 Divisions/Departments Information SecurityIT Infrastructure and Operations Research Computing CenterTeaching and Learning User Support and EngagementOffice of the CIO Communication TechnologiesCommunications Enterprise ApplicationsFinance and Administration
Setting up gaussview 6 how to#
How to run G03/G09 jobs on UNC-CH servers Ībout Us ITS – Information Technology Services Physical locations: 401 West Franklin St.How to prepare input files via GaussView.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, ITS University of North Carolina at Chapel Hill