Input File – Example 2 %nproc=2 !Link 0 section %chk=water.chk #b3lyp/6-311+G(3df,2p) opt freq !Route/Keywords !Blank line Calcn Title: test !Title !Ban line !Charge & multiplicity O !Geometry in Z-matrix h 1 r h 1 r 2 a variables r=0.98 a=109. Input File – Example 1 # HF/6-31G(d) !Route section !Blank line water energy !Title section !Charge & multiplicity O !Geometry in Cartesian Coordinate H H Introduction to Gaussian
#GAUSSIAN SOFTWARE NCSU FREE#
gjf (Windows version) Free format, case insensitive Spaces, commas, tabs, forward slash as delimiters between keywords ! as comment line/section Divided into sections (in order) Link 0 commands (%) Route section – what calculation is to do Title Molecular specification Optional additional sections Introduction to Gaussian New in Gaussian 03 Molecular Dynamics BOMD – Born-Oppenheimer MD ADMP – 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 Introduction to Gaussian 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 path Introduction to Gaussian MCSCF: including CASSCF GVB Introduction to Gaussian Current version Vendor’s website: Introduction to GaussianĮnergies 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. Gaussian & GaussView Gaussian is a general purpose electronic structure package for use in computational chemistry. Engagement projects with faculty members on campus Conduct own research on Comp Chem DFT theory and concept Systems in biological and material science Introduction to GaussianĪbout You Name, department, group, interest? Any experience before with Gaussian or GaussView? What do you expect to use them? What kind of systems? Introduction to Gaussian
#GAUSSIAN SOFTWARE NCSU CODE#
from Chemistry, UNC-CH Currently Senior Computational UNC ITS Research Computing Division Responsibilities: Support Comp Chem/Phys/Material Science software, Support Programming (FORTRAN/C/C++) tools, code porting, parallel computing, etc.
Pre-requisites Basic UNIX knowledge Introduction to Scientific Computing An account on Emerald Introduction to GaussianĪbout Myself Ph.D.
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Agenda Introduction Capabilities Input File Preparation Gaussian GUI – GaussView Run G03 UNC-CH Some Advanced Topics Hands-on Experiments Introduction to Gaussian Introduction to Gaussian & GaussViewĬourse Goal What Gaussian/GaussView packages are 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 Introduction to Gaussian Renaissance Computing Institute University of North Carolina at Chapel Hill Introduction to Gaussian & GaussView Research Computing, ITS, UNC-CH Introduction to Gaussian and GaussView Shubin Liu, Ph.D.
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