Dear all,
How can I use density functional theory (DFT) approach by molecular simulation; and by which simulation software?
Cheers.
yes Mostapha,
you can use Gaussian09 ou Gaussian03 to do your density functional theory (DFT) calculations with Gaussview.
For DFT calculation, you can use Gamess, Qchem,Dmol or Gaussian software. As suggested by Hadji Djebar, Gaussian is superior than other.
Dear Dr. Gour and dear Djebr,
is this software free? and how can I get it?
and Do you have any tutorial for DFT calculation?
Hi Mostafa,
Gaussian is not free.
You should look for computer chemists at your university, ask if Gaussian is available, and check the following tutorials:
https://www.researchgate.net/publication/282186256_Gaussian_Guide_Section_1_Optimization_and_Frequency_Calculations
https://www.researchgate.net/publication/283153445_Gaussian_Guide_Section_2_Optimization_Methods_DFT_MP2_and_CCSD
http://www.molcalx.com.cn/wp-content/uploads/2015/01/Gaussian09W_tutorial.pdf
http://www.d.umn.edu/~psiders/courses/chem5650/gaussviewtutorial/BochicchioGaussianTrain2009.pdf
Technical Report Gaussian Guide. Section 1. Optimization and Frequency Calculations
Technical Report Gaussian Guide. Section 2. Optimization Methods. DFT, MP2 and CCSD.
Dear Dr. Ishikawa
Thanks for your kindly answer.
I found this software thanks to your guide.
and the tutorials were also helpful.
Dear Mostafa
Firefly is a freely available computational chemistry program.
http://classic.chem.msu.su/gran/gamess/index.html
As I know, VASP may do that job, but it will time-consuming very much.
Dear Dr. Zhang,
Thanks a lot for your kindly answer.
I found the Gaussian 09 software very usable.
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry