Dear Shivaraj,

Before running jobs via G 09, you should have the following programs:

1-ArgusLab (free down load) or Gaussview programs. This kind of programs is used to build your structure and to run preliminary quantum molecular such as seme-imperical (AM1, PM3 or etc.) and molecular mechanics calculations such as UFF in order to get a a reasonable starting geometry. 

2-Molden (free down load) program. This program is needed to view the output file after the calculations are converged. Alternatively, you can use Gaussview program.

To begin using the G 09:

1-Draw the structure using ArgusLab program.

2-Minimize the starting geometry by UFF.

3-re-minimize using semi-emprirical method such as AM1 or PM3

3-Write the input file as ----.GJF

4-Choose the calculations method along with the basis set.

5-Once the input file is done, run the job via G 09.

Links and input file to be assisted with in the calculations:

http://barrett-group.mcgill.ca/tutorials/Gaussian%20tutorial.pdf

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

http://www.gaussian.com/g_tech/g_ur/l_keywords09.htm

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

http://gaussview.soft112.com/

https://arguslab.jaleco.com/

http://www.cmbi.ru.nl/molden/windowsnt95.html

Hoping this will be helpful,

Rafik

Dear Rafik Karaman,

I am very glad to see your answer, Thank you very much Sir, I will follow your steps.  

If you are going to run the calculations on supercomputer, then several additional points have to be addressed 

Dear Natalia Sizochenko, Your answer may helpful to me in future, but I am a beginner and started learning how to run this software. Please, kindly share something which is essential for beginners. Thank you for your response.

Dear Shivaraj, 

In that case you may follow Rafik's instructions. The only point I can add - all preliminary steps (1-3) could be done in Gaussian

Gaussview, Arguslab and alternatively Avogadro can be used

Dear Nathalia,

what are the additionnal points to be adressed ?

are they in the keywords used ?

Dear Rafik,

In the example you sent there are two molecules,

what is the porpose of the job ?

Dear Aeh,

It is only one structure. It is a transition state of a prodrug.

Rafik

ok

thanks

Hello Dear Oleg B. Gadzhiev,

I got the same book but 2nd addition, I am unable to purchase that book. And I thank you for your suggestion. I am looking for some more answers here. Have a good night.

My point is use Spartan 14 if you can find it. It is better than Gaussian.

I don't have gaussian 9 at this moment ill show it with gaussian 5

I'm 100% with Mr. Ranganath. The best tool for a smooth start is Spartan'14.

It is very didactic and will give you the chance to explore. You can even do some very complicated tasks (and with beautiful results). Try it before jumping to more complex tools.

Hello Dear Yasashri Ranganath and Henrique C. S. Junior, I thank you for your answers.

Do I need to purchase Spartan'14? Will it work similar to Gaussian 09?

Dear Shivaraj,

I might be saying staff that other colleagues have said so apologies for any repetition:

the input file that the program is requesting is your initial structure (un-relaxed) of the model you want to optimise, the ending for an input file using Gaussian are either .com or .gif (if I remember correctly) the output will be your optimise structure and its ending is either .out or .log. I like to  think of it in the following way, every time you go to a restaurant they have a menu from where you can pick any thing you want to eat. The name of the food you pick is the input file, the way in which the chef prepares your dish is like the way the computer is optimising your structure or input file, and the food you get to eat is your output file. Hope this helps clear things up.

i have used Spartan and gaussview and from my experience gaussview to me is more user-friendly but in the end you can use anyone that you feel comfortable in using.

i will show you how to submit something to run via a DFT method assuming you submit your jobs on a local computer.

 I attached print screens of a methane model I build in gaussview and then edited it just to show you how DFT can be performed on it.

Hope this helps.

Dear Shivaraj ,

https://www.wavefun.com/products/spartan.html ( A small view on spartan software)

Yes spartan works very similar to gaussian.

You have to purchase spatran, but i prefer use the demo version first by getting academic licenses.

https://www.wavefun.com/purchase/latest_promo.html

Spartan is a very user friendly and you can read the spartan user manual from http://downloads.wavefun.com/Spartan14Manual.pdf

Hello dear Mustafa Mahmoud and Yasashri Ranganath,

I will try to learn Spartan's 14 (if I found it easier than Gaussian 09 in the beginning) as you suggested, Thank you very much for both. Good day.

First, you should understand what it is you want to do. Do you want to run single-point energies, geometry optimizations, or frequencies? Or are you maybe interested in some properties, such as dipole moments or NMR shielding tensors?

Next, you should look up the literature on performing those calculations. What kind of basis set and functional do you need to reproduce the property with sufficient accuracy? Electronic structure software satisfies the garbage in, garbage out -principle: you'll always get some results, but they might be even qualitatively wrong. Here, you might also find books such as "A Chemist's Guide to Density Functional Theory" by Koch and Holthausen useful,

The last step is figuring out how to run the calculation you want with the program you are using. What I usually end up doing is look at the sample jobs for the program, and adapt them to suit my purposes. Instead of writing the jobfiles yourself (based on examples and reading the manual), another alternative is to use a graphical user interface (GUI) that gives you easy access to what you want to do. For Gaussian, in addition the GaussView program, there are also many free GUI frontends available: for instance, GaussSum, JMolEditor, and QMForge.

Hello Dear Susi Lehtola,

First I would like to Thank you for the answer.

As you mentioned I am Interested in some properties such as Dipole moment, Hyperpolarizability, NLO Susceptibility, HOMO and LUMO, and also for some frequencies. From the literature I've found that, people are using B3LYP method to calculate the properties. I will refer the suggested book, But I really got confused how to start these calculations?, especially in creating the input file with respect to our molecule. Hope I would get it soon. Have a good day.   

Hello,

I would suggest you to read the Gaussian 09 manual.

Consult this book, Introduction to Computational Chemistry, by Frank Jensen, 2nd Ed.

Hello Miss Rabia Ayub, Thank you for your suggestions. Have a great day.

Shivaraj, B3LYP is indeed the most (in)famous functional of all time, with B3LYP/6-31G* probably being the most often used model chemistry in ages.

However, B3LYP is already very old, and 6-31G* is an extremely small (i.e. inaccurate) basis set. Note that e.g. dipole moments are well known to require diffuse basis sets to be reproduced accurately. Besides, the Pople sets are IMHO obsolete. For DFT, one should use Jensen's polarization consistent pc-N basis sets, or the Karlsruhe def2 series. For the functional side, there's also been a lot of development in recent decades, however your choice may depend on both the property you're looking at as well as the capabilities of the program you are using to run the calculations.

To learn how to run meaningful calculations, I would suggest taking some courses at your university (if it offers them), or just getting in touch with people close to you who are experienced in running calculations. There's some amount of silent knowledge that you can't pick up from books and papers, and having someone to ask in person is usually a great help.

I think the book named "Exploring Chemistry With Electronic Structure Methods" could be help you for this purpose.

If what you want know is how to execute a calculation, you can find number of videos in you tube. For example,

https://www.youtube.com/watch?v=Qg3up94kxF8

and you might need the gaussview software to construct the molecules and to select the calculation parameters (its easy) and also to view the output files (MO diagrams, vibrational spectra etc.). If not you have to use notepad and construct Z-matrices etc. which is literally impossible for large molecules (v. difficult and takes lot of time).

ADF SCM IS a Powerful DFT software for modeling chemistry.

Spectroscopy

• Excitation energies and UV/Vis spectrum of ethene
• Vibrational frequencies and IR spectrum of ethane
• Analysis of the VCD spectrum of Oxirane with VCDtools
• H-NMR spectrum with spin-spin coupling

Analysis

• Fragment Analysis
• QTAIM (Bader), (localized) orbitals and conceptual DFT
• Visualization of densities, orbitals potentials, ...
• Fukui Functions and the Dual Descriptor
• Interacting Quantum Atoms (IQA)
• Analysis of NMR parameters with Localized Molecular Orbitals

Relativistic Effects

• TlH (thallium hydride) Spin-Orbit Coupling

Multiple Jobs, Multi-Level, Multiple Compounds

• Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
• Multi-Level principles: Regions, QUILD, QMMM, Quality per region
• Multiple molecules, conformers, multiple methods

Structure and Reactivity

• Spin Coupling in Fe4S4 Cluster
• HCN Isomerization Reaction
• Transition State Search with ASE using the Nudged Elastic Band method

I think it's commercial

Dear Shivaraj,

First of all, you should build your molecule or compound using Gaussian View 6 and you can build a simple one for test, then go to Gaussian program and choose the " Gaussian calculation setup" from calculation menu then you can choose from "job type" energy, optimization,.. then from "Method" you can choose HF method, DFT, ... then make submit. You will see the results. You can use the help, it has a good and wealthy information. If you will do it, that is O.K. if not tell me to send you the steps in detail.

Good Luck

https://youtu.be/nn_vBMh-R08

https://youtu.be/t0kTVRXXi84