Topic

Gaussian softwear

Submitted To:

Sir Inam-ul-haq

Submitted By:

matlubRoll No.3038

BS(chem) (2014-2018)

university of education renala campus

•Introduction

•Capabilities

•Input File Preparation

•Gaussian GUI – GussView

•Run G03 Jobs @ UNC-CH

•Some Advanced Topics

•Hands-on Experiments next hour

university of education renala campus

• 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

Course Goal

university of education renala campus

•Basic UNIX knowledge•Introduction to Scientific Computing•An account on Emerald

Pre-requisites

university of education renala campus

•Support Computational

Chemistry/Physics/Material Science

software

•Support Programming

(FORTRAN/C/C++) tools, code porting,

parallel computing, etc.

•Training, Workshops/Short Courses –

currently 4, one more to come soon

•Conduct research and engagement

projects in Computational Chemistry

About Myself

university of education renala campus

About You

•Name, department, group, interest?•Any experience before with Gaussian or GaussView?•What do you expect to use them? What kind of systems?

university of education renala campus

Gaussian & GaussView

• Gaussian is a general purpose electronic structure package for use in computational chemistry. Current version 03 E01.

• Most widely used computational chemistry package. The latest release is version 2009.

• 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.

university of education renala campus

Gaussian 98/03 Functionality• Energies

• 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.• MCSCF: including CASSCF• GVB

university of education renala campus

Thermochemistryfrom ab initio Calculations

university of education renala campus

Thermochemistryfrom ab initio Calculations

university of education renala campus

Modeling System in Solution

university of education renala campus