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Introduction to Introduction to Gaussian & GaussViewGaussian & GaussView
Introduction to Introduction to Gaussian & GaussViewGaussian & GaussView
Shubin Liu, Ph.D.Research Computing Center, ITS
University of North Carolina at Chapel Hill
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AgendaAgenda
Introduction
Capabilities
Input File Preparation
Gaussian GUI – GaussView
Run G03 Jobs @ UNC-CH
Some Advanced Topics
Hands-on Experiments – next hour
The PDF format of this presentation is available here:http://www.unc.edu/~shubin/Courses/Gaussian_GaussView.pdf
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Course GoalCourse 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
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Pre-requisitesPre-requisites
Basic UNIX knowledge
Introduction to Scientific Computing
An account on Emerald
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About Us
About Us
ITS – Information Technology Services
• http://its.unc.edu
• http://help.unc.edu
• Physical locations: 401 West Franklin St. 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 Technologies Communications
Enterprise Applications Finance and Administration
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Research Computing Center
Research Computing Center
Where and who are we and what do we do?• ITS Manning: 211 Manning Drive
• Website
http://its.unc.edu/research-computing.html
• Groups
Infrastructure -- Hardware
User Support -- Software
Engagement -- Collaboration
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About MyselfAbout Myself
Ph.D. 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.
• 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
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Gaussian & GaussViewGaussian & GaussView
Gaussian is a general purpose electronic structure package for use in computational chemistry. Current version 03 E01.
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. Current version 4.1.2.
Vendor’s website: http://www.gaussian.com
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Gaussian 98/03 Functionality
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
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Gaussian 98/03 Functionality
Gaussian 98/03 Functionality
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
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New in Gaussian 03New 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
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Gaussian Input File Structure
Gaussian Input File Structure
.com,.inp, or .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
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Input File – Example 1
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
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Input File – Example 2
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
0 1 !Charge & multiplicity
O !Geometry in Z-matrix
h 1 r
h 1 r 2 a
variables
r=0.98
a=109.
!Blank line
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Input File – Link 0 Commands
Input File – Link 0 Commands
First “Link 0” options (Examples)
• %chk
%chk=myjob.chk• %mem
%mem=12MW• %nproc
$nproc=4• %rwf
%rwf=1,1999mb,b,1999mb• %scr
%sc=e,1999mb,f,1999mb
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Input File – Keyword Specification
Input File – Keyword Specification
Keyword line(s) – specify calculation type and other job options Start with # symbol Can be multiple lines Terminate with a blank line Format
• keyword=option
• keyword(option)
• keyword(option1,option2,…)
• keyword=(option1,option2,…) User’s guide provides list of keywords, options, and basis set
notion
http://www.gaussian.com/g_ur/keywords.htm
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Basis SetBasis Set
Minimal basis set (e.g., STO-3G)
Double zeta basis set (DZ)
Split valence basis Set (e.g., 6-31G)
Polarization and diffuse functions (6-31+G*)
Correlation-consistent basis functions (e.g., aug-cc-pvTZ)
Pseudopotentials, effective core potentials
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Input File – Title Specification
Input File – Title Specification
Brief description of calculation – for users benefit
Terminate with a blank line
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Input File – Molecular Geometry
Input File – Molecular Geometry
1st line charge and multiplicity
Element label and location
• Cartesian coordinate Label x y z
• Z-matrix Label atoms bond length atom2 angle atm3
dihedral If parameters used instead of numerical values then
variables section follows
Again end in blank line
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A More Complicated Example
A More Complicated Example
%chk=/scr/APPS_SCRDIR/f33em5p77c.chk%mem=4096MB%NProc=4#B3LYP/6-31G* opt geom=Checkpoint Guess=read nosymm scf=tight
Geometry optimization of a sample molecule
1 1 --Link1--%chk=/scr/APPS_SCRDIR/f33em5p77c.chk%mem=4096MB%NProc=2# B3LYP/6-311++G** sp pop=nbo nosymm guess=read geom=checkpoint
Single Point Energy for the "reference state" of molecule with one more electron.
0 2
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Other Gaussian Utilities
Other Gaussian Utilities
formchk – formats checkpoint file so it can be used by other programs
cubgen – generate cube file to look at MOs, densities, gradients, NMR in GaussView
freqchk – retrieves frequency/thermochemsitry data from chk file
newzmat – converting molecular specs between formats (zmat, cart, chk, cache, frac coord, MOPAC, pdb, and others)
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GaussView GaussView
GaussView 4.1.2 makes using Gaussian 03 simple and straightforward:
• Sketch in molecules using its advanced 3D Structure Builder, or load in molecules from standard files.
• Set up and submit Gaussian 03 jobs right from the interface, and monitor their progress as they run.
• Examine calculation results graphically via state-of-the-art visualization features: display molecular orbitals and other surfaces, view spectra, animate normal modes, geometry optimizations and reaction paths.
• Online help: http://www.gaussian.com/g_gv/gvtop.htm
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GaussView Availability GaussView
Availability
Support platforms:
– IBM RS6000 (AIX 5.1) (Happy/yatta/p575)
– LINUX 32-bit OS (Emeraldtest)
– LINUX 64-bit OS (Emerald, Topsail, Cedar/Cypress)
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GaussView: BuildGaussView: Build
Build structures by atom, functional group, ring, amino acid (central fragment, amino-terminated and carboxyl-terminated forms) or nucleoside (central fragment, C3’-terminated, C5’-terminated and free nucleoside forms).
• Show or hide as many builder panels as desired.
• Define custom fragment libraries. Open PDB files and other standard molecule file formats. Optionally add hydrogen atoms to structures automatically, with excellent accuracy. Graphically examine & modify all structural parameters. Rotate even large molecules in 3 dimension: translation, 3D rotation and zooming are all accomplished
via simple mouse operations.
• Move multiple molecules in the same window individually or as a group.
• Adjust the orientation of any molecule display. View molecules in several display modes: wire frame, tubes, ball and stick or space fill style.
• Display multiple views of the same structure.
• Customize element colors and window backgrounds. Use the advanced Clean function to rationalize sketched-in structures Constrain molecular structure to a specific symmetry (point group). Recompute bonding on demand. Build unit cells for 1, 2 and 3 dimensional periodic boundary conditions calculations (including
constraining to a specific space group symmetry). Specify ONIOM layer assignments in several simple, intuitive ways: by clicking on the desired atoms, by
bond attachment proximity to a specified atom, by absolute distance from a specified atom, and by PDB file residue.
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GaussView: BuildGaussView: Build
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GaussView: BuildGaussView: Build
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GuassView: SetupGuassView: Setup
Molecule specification input is set up automatically. Specify additional redundant internal coordinates by clicking on the
appropriate atoms and optionally setting the value. Specify the input for any Gaussian 03 calculation type.
• Select the job from a pop-up menu. Related options automatically appear in the dialog.
• Select any method and basis set from pop-up menus.
• Set up calculations for systems in solution. Select the desired solvent from a pop-up menu.
• Set up calculations for solids using the periodic boundary conditions method. GaussView specifies the translation vectors automatically.
• Set up molecule specifications for QST2 and QST3 transition state searches using the Builder’s molecule group feature to transform one structure into the reactants, products and/or transition state guess.
• Select orbitals for CASSCF calculations using a graphical MO editor, rearranging the order and occupations with the mouse.
Start and monitor local Gaussian jobs. Start remote jobs via a custom script.
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GaussView: SetupGaussView: Setup
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GuassView: Showing Results
GuassView: Showing Results
Show calculation results summary. Examine atomic changes: display numerical values or color atoms by charge
(optionally selecting custom colors). Create surfaces for molecular orbitals, electron density, electrostatic potential, spin
density, or NMR shielding density from Gaussian job results.
• Display as solid, translucent or wire mesh.
• Color surfaces by a separate property.
• Load and display any cube created by Gaussian 03. Animate normal modes associated with vibrational frequencies (or indicate the motion
with vectors). Display spectra: IR, Raman, NMR, VCD.
• Display absolute NMR results or results with respect to an available reference compound.
Animate geometry optimizations, IRC reaction path following, potential energy surface scans, and BOMD and ADMP trajectories.
Produce web graphics and publication quality graphics files and printouts.
• Save/print images at arbitrary size and resolution.
• Create TIFF, JPEG, PNG, BMP and vector graphics EPS files.
• Customize element, surface, charge and background colors, or select high quality gray scale output.
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GuassView: Showing Results
GuassView: Showing Results
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SurfacesSurfaces
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Reflection-Absorption Infrared Spectrum of AlQ3Reflection-Absorption Infrared Spectrum of AlQ3
ON
AlO
ON
N
752
1116 1338
13861473
1580 1605
160014001200800 1000
Wavenumbers (cm-1)
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GaussView: VCD (Vibrational Circular Dichroism)
Spectra
GaussView: VCD (Vibrational Circular Dichroism)
Spectra
GaussView can display a variety of computed spectra, including IR, Raman, NMR and VCD. Here we see the VCD spectra for two conformations of spiropentyl acetate, a chiral derivative of spiropentane. See F. J. Devlin, P. J. Stephens, C. Österle, K. B. Wiberg, J. R. Cheeseman, and M. J. Frisch, J. Org. Chem. 67, 8090 (2002).
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GaussView: ONIOMGaussView: ONIOM
Bacteriorhodopsin, set up for an ONIOM calculation (stylized). See T. Vreven and K. Morokuma, “Investigation of the S0->S1 excitation in bacteriorhodopsin with the ONIOM(MO:MM) hybrid method,” Theor. Chem. Acc. (2003).
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Gaussian/GaussView @ UNC
Gaussian/GaussView @ UNC
Installed in AFS ISIS package space /afs/isis/pkg/gaussian
• Package name: gaussian
• Versions: 03D02, 03E01 (default version)
• Type “ipm add gaussian” to subscribe the service
Availability
• SGI Altix 3700, cedar/cypress
• IBM P690, happy/yatta
• LINUX cluster, emerald.isis.unc.edu
• LINUX Cluster, topsail.unc.edu (available upon request)
Package information available at:
http://help.unc.edu/6082
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Access GaussViewAccess GaussView
From UNIX workstation
• Type “xhost + emerald.isis.unc.edu” or “xhost + happy.isis.unc.edu”
• Login to emerald, cedar, topsail, or happy
• Set display to your local host
• Invoke gaussview or gview via LSF interactive queue
From PC desktop via X-Win32 or SecureCRT
• Detailed document available at:http://www.unc.edu/atn/hpc/applications/science/gaussian/access_gv/g03_gv_instructions.htm
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Submit G03 Jobs to Servers
Submit G03 Jobs to Servers
To submit single-CPU G03 jobs to computing servers via LSF:
bsub -q qname -m mname g03 input.inp
where “qname” stands for a queue name, e.g., week, month, etc., “mname” represents a machine name, e.g., cypress, yatta, etc., and “input.inp” denotes the input file prepared manually or via GaussView.
For example:bsub -q week -m cypress g03 input.inpbsub -q month -m p575-n02 g03 input.inpbsub -q idle -R blade g03 input.inp
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Submit G03 Jobs to Servers
Submit G03 Jobs to Servers
To submit multiple-CPU G03 jobs via LSF:-- G03 is parallelized via OpenMP
bsub -q qname -n ncpu -m mname g03 input.inp
where “qname” stands for a queue name, e.g., week, idle, etc., “ncpu” is the number of CPUs requested, e.g., 2 or 4 or 8, “mname” represents a machine name, e.g., yatta, cypress, etc., and “input.inp” denotes the input file prepared manually or via GaussView.
For example
bsub -q week -n 4 -m cypress g03 input.inp
To submit multiple CPU g03 jobs on Emerald, make sure only all CPUs are from the same node because G03 is parallelized via OpenMP (for share-memory SMP machines)
bsub -q week -n 4 –R “blade span[ptile=4]” g03 input.inp
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Default SettingsDefault Settings
Temporary files
• P575/Yatta/cypress: /scr/APPS_SCRDIR
• Emerald: /tmp
Memory
• P575/Yatta/cypress: 1GB
• Emerald: 512MB
MAXDISK
• P575/Yatta/cypress: 4GB
• Emerald: 2GB
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Advanced TopicsAdvanced Topics
Potential energy surfaces Transition state optimization Thermochemistry NMR, VCD, IR/Raman spectra NBO analysis Excited states (UV/visible spectra) Solvent effect PBC ONIOM model ABMD, BOMD, etc.
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Potential Energy Surfaces
Potential Energy Surfaces
Many aspects of chemistry can be reduced to questions about potential energy surfaces (PES)
A PES displays the energy of a molecule as a function of its geometry
Energy is plotted on the vertical axis, geometric coordinates (e.g bond lengths, valence angles, etc.) are plotted on the horizontal axes
A PES can be thought of it as a hilly landscape, with valleys, mountain passes and peaks
Real PES have many dimensions, but key feature can be represented by a 3 dimensional PES
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Model Potential Energy Surface
Model Potential Energy Surface
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Calculating PES in Gaussian/GaussView
Calculating PES in Gaussian/GaussView
Use the keyword “scan”
Then change
input file properly
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Transition State SearchTransition State Search
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Calculating Transition States
Calculating Transition States
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Locating Transition States
Locating Transition States
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TS Search in Gaussian
TS Search in Gaussian
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TS Search inGaussian/GaussView
TS Search inGaussian/GaussView
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TS Search inGaussian/GaussView
TS Search inGaussian/GaussView
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Animation of Imaginary Frequency
Animation of Imaginary Frequency
Check that the imaginary
frequency corresponds to
the TS you search for.
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Intrinsic Reaction Coordinate Scans
Intrinsic Reaction Coordinate Scans
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Input for IRC Calculation
Input for IRC Calculation
StepSize=N Step size along the reaction path, in units of 0.01 amu-1/2-Bohr. The default is 10.
RCFC Specifies that the computed force constants in Cartesian coordinates from a frequency calculation are to be read from the checkpoint file. ReadCartesianFC is a synonym for RCFC.
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IRC Calculation in GaussView
IRC Calculation in GaussView
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Reaction Pathway Graph
Reaction Pathway Graph
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Thermochemistryfrom ab initio
Calculations
Thermochemistryfrom ab initio
Calculations
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Thermochemistryfrom ab initio
Calculations
Thermochemistryfrom ab initio
Calculations
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Thermochemistry from frequency calculation
Thermochemistry from frequency calculation
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Modeling System in Solution
Modeling System in Solution
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Calculating Solvent Effect
Calculating Solvent Effect
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Calculating Solvent Effect
Calculating Solvent Effect
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Solvent Effect: Menshutkin Model Reaction Transition
State
Solvent Effect: Menshutkin Model Reaction Transition
State
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Solvent Effect: Menshutkin Model Reaction Transition
State
Solvent Effect: Menshutkin Model Reaction Transition
State
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NMR Shielding TensorsNMR Shielding Tensors
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NMR Example InputNMR Example Input
%chk=ethynenmr#p hf/6-311+g(2d,p) nmr
nmr ethyne
0 1CC,1,r1H,1,r2,2,a2H,2,r3,1,a3,3,d3,0 VariablesR1=1.20756258R2=1.06759666R3=1.06759666A2=180.0A3=180.0D3=0.0
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Comparison of Calculated and Experimental Chemical ShiftsComparison of Calculated and Experimental Chemical Shifts
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QM/MM: ONIOM Model
QM/MM: ONIOM Model
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QM/MM: ONIOM Model
QM/MM: ONIOM Model
From GaussView menu: Edit -> Select Layer
Low Layer Medium Layer High Layer
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QM/MM: ONIOM Setup
QM/MM: ONIOM Setup
From GaussView menu: Calculate ->Gaussian->Method
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QM/MM: ONIOM Setup
QM/MM: ONIOM Setup
For the medium and low layers:
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QM/MM: ONIOM Setup
QM/MM: ONIOM Setup
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What Is NBO?What Is NBO?
Natural Bond Orbitals (NBOs) are localized few-center orbitals ("few" meaning typically 1 or 2, but occasionally more) that describe the Lewis-like molecular bonding pattern of electron pairs (or of individual electrons in the open-shell case) in optimally compact form. More precisely, NBOs are an orthonormal set of localized "maximum occupancy" orbitals whose leading N/2 members (or N members in the open-shell case) give the most accurate possible Lewis-like description of the total N-electron density.
C-C BondC-C Bond C-H BondC-H Bond
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NBO AnalysisNBO Analysis
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NBO in GaussViewNBO in GaussView
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Natural Population AnalysisNatural Population Analysis
#rhf/3-21g pop=nbo
RHF/3-21G for formamide (H2NCHO)
0 1 H -1.908544 0.420906 0.000111 H -1.188060 -1.161135 0.000063 N -1.084526 -0.157315 0.000032 C 0.163001 0.386691 -0.000154 O 1.196265 -0.246372 0.000051 H 0.140159 1.492269 0.000126
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NPA Output
Sample
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Further ReadingsFurther Readings
Computational Chemistry (Oxford Chemistry Primer) G. H. Grant and W. G. Richards (Oxford University Press)
Molecular Modeling – Principles and Applications, A. R. Leach (Addison Wesley Longman)
Introduction to Computational Chemistry, F. Jensen (Wiley)
Essentials of Computational Chemistry – Theories and Models, C. J. Cramer (Wiley)
Exploring Chemistry with Electronic Structure Methods, J. B. Foresman and A. Frisch (Gaussian Inc.)
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Hands-on: Part IHands-on: Part I
Access GaussView to Emerald cluster from PC desktop
If not done so before, type “ipm add gaussian”
Check if Gaussian is subscribed by typing “ipm q”
Get to know GaussView GUI
Build a simple molecular model
Generate an input file for G03 called, for example, input.com
View and modify the G03 input file
Submit G03 job to emerald compute nodes using the week or now queue:bsub –R blade –q now g03 input.com
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Hands-on: Part IIHands-on: Part II
Calculate/View Molecular Orbitals with GaussView
• http://educ.gaussian.com/visual/Orbs/html/OrbsGaussView.htm Calculate/View Electrostatic Potential with GaussView
• http://educ.gaussian.com/visual/ESP/html/ESPGaussView.htm Calculate/View Vibrational Frequencies in GaussView
• http://educ.gaussian.com/visual/Vibs/html/VibsGaussview.htm Calculate/View NMR Tensors with GaussView
• http://educ.gaussian.com/visual/NMR/html/NMRGausview.htm Calculate/View a Reaction Path with GaussView
• http://educ.gaussian.com/visual/RPath/html/RPathGaussView.htm
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Comments & Questions???Comments & Questions???
Please direct comments/questions about Gaussian/GaussView to
E-mail: [email protected]
Please direct comments/questions pertaining to this presentation to
E-Mail: [email protected]
Please direct comments/questions about Gaussian/GaussView to
E-mail: [email protected]
Please direct comments/questions pertaining to this presentation to
E-Mail: [email protected]