Materials Simulations using Gaussian

구자민

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INTRODUCTION

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v Gaussian Online Manual

http://www.gaussian.com/g_tech/g_ur/g09help.htm

Gaussian has been designed with the needs of the user in mind. All of the standard input is free-format and mnemonic. Reasonable defaults for input data have been provided, and the output is intended to be self-explanatory. Mechanisms are available for the sophisticated user to override defaults or interface their own code to the Gaussian system. The authors hope that their efforts will allow users to concentrate their energies on the application of the methods to chemical problems and to the development of new methods, rather than on the mechanics of performing the calculations.

www.gaussian.comv Gaussian website

v Gaussian Online Manual

http://www.ksc.re.kr/ -> 보유자원-> S/W 정보 -> gaussian 사용자 지침서

Information of Gaussian

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v Fundamental Algorithms

v Energies

v Geometry Optimization

v Frequencies and Second derivatives

v Molecular Properties

v Solvation Medels

Capability in Gaussian 03

4in gaussian manual

Method Availabilities in Gaussian 03

5in gaussian manual

SP Single point energy.Opt Geometry optimization.Freq Frequency and thermochemical analysis.IRC Reaction path following.IRCMax Find the maximum energy along a specific reaction path.Scan Potential energy surface scan.Polar Polarizabilities and hyperpolarizabilities.

ADMP and BOMD Direct dynamics trajectory calculation.Force Compute forces on the nuclei.Stable Test wavefunction stability.Volume Compute molecular volume.Density=Checkpoint Recompute population analysis only.Guess=Only Print initial guess only; recompute population analysis.ReArchive Extract archive entry from checkpoint file only.

Abbreviation in Method Availabilities in Gaussian 03

6in gaussian manual

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Gaussian 03

v Porion : 16 cpu, 32GB memory

v Unist_smp1 : 32 cpu, 220GB memory

v Unist_smp2 : 32cpu, 180GB memory

v Tusmp : 32cpu, 200GB memory

v Cheetah : 8 cpu, 10GB memory

v Pdaisy : 14cpu, 16GB memory

Cluster

RUNNING THE GAUSSIAN 03

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v Running File

v Scratch File

• name.gjf à Gaussian input describing the desired calculation

• name.cmd à Executable file

• name.log à output file

• The checkpoint file: name.chk

• The Read-Write file: name.rwf

• The Two-Electron Integral file: name.int

• The Two-Electron Integral Derivative file: name.d2e

Running and Scratch File in Gaussian 03

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%Mem = Specifying resource requirements%Nproc = Number of CPU%chk = Path fo put the Checkpoint file

gjf File in Gaussian 03

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§ Porion, Unist_smp, Tusmp : /pwork01/$USER/G03_SCR/ or /work/$USER/G03_SCR/§ Pdaisy : /Scratch2/$USER/name.chk§ Pgaia : /tmp/name.chk

1. Calculation method or function

• ex) MP2, HF, B3LYP, RHF / basis set

2. Calculation tool and Options

• ex) SCF=QC, Freq=Raman, SP, Opt=(MaxCycle=N, TS)

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gjf File in Gaussian 03

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123

1. Title name

2. Charge Spin multiplicity

3. Molecule coordinate

*Spin multiplicity = 2S+1 à S = electron spinex) neutral = 2*(1/2+(-1/2))+1=1ex) radical = 2*(1/2)+1=2

gjf File in Gaussian 03

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Running claculations with LoadLeveler

§ Make running file

=> use vi editor

§ Submit the running file

=> llsubmit name.cmd

§ Confirm output file

=> vi name.log

cmd File in Gaussian 03

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Job type; serial or parallel

User email

Load level class ; long or large

Job-time

.cmd File in Gaussian 03

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Running in Home directory

.cmd File in Gaussian 03

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Pwork01/$USER/name

Important keyword in rinux

• vi name.file : editor

• llsubmit name.cmd : key word to submit the job(.cmd file)

• llq : key word to job status

• llcancel job ID : keyword to cancel the submitted job

• llstatus –R : keyword to show the computer node

(usable cpu number and memory)

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PRACTICE

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Confirm Name.log file

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Water optimization

VISUALLIZER

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§ GaussView

§ Web MO

§ Chem3D

§ HyperChem

§ etc

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Visualizer program