I haven't worked with it myself, but ORCA seems to be a very versatile and reasonably user-friendly code: http://cec.mpg.de/forum/
Thanks to all for suggestion but actually any other software is required for proper working of GAMESS. i have download it for window version and getting source code but it's not running. Kindly give the suggestion for the procedure.
I have studied it user manual but couldn't understand.
If your system is a molecule, CP2K can be a solution. http://www.cp2k.org
Dear Shubhankar,
Thanks for suggestion but GAMESS required chem3D for installation and it is not free so what we do?
Dear Travis Pollard,
Kindly again send the link for Orca download.
Is it freeware software.......and window version is available.
Dear Jitendra Bhawsar,
are you sure that you downloaded the proper GAMESS US binary? It's certainly freeware. I'm successfully running GAMESS US on my laptop and I haven't had to install any non-free programs. Maybe you downloaded GAMESS US for ChemOffice, which would explain Chem3D dependency? You need "GAMESS version May 1, 2013 R1 for Microsoft Windows" from:
http://www.msg.chem.iastate.edu/GAMESS/download/register/.
For creating input files I prefer Molden. Avogadro or Gabedit should be convenient too. Moreover, haven't you considered migrating to Linux? Despite some popular opinions it's a lot easier to run computation software on it, especially in terms of automation and customizing.
Good luck,
Paweł
ORCA website: http://cec.mpg.de/forum/
I once downloaded a compiled version and ran a test under Windows. While this is certainly not the optimal procedure in terms of efficiency, it is very straightforward to run. Moreover, the documentation seems to be quite thorough and up-to-date.
In LINUX;
I tried many, but NWCHEM is my favorite and last choice. In particular, because fortran files are written very clear (one cane modify in case) and after optimizing the compilation it has a good performance on cluster. However, at the end is the matter of taste.
CP2K can also be used for periodic systems. The only drawback is the restriction to the Gamma-point approximation.
Hi
I recently used Orca and it is an easy and user-friendly software available free. You can easily use various theoretical methods including Hybrid functionals and B3LYP and different basis sets. Also, it is so convenient to create your initial guess using its geometry menu. Besides, there are some good tutorials in web
Good luck
Younes
You can use GAMESS softeware, it is free code for linux based systems
You can use CPMD software, it is free too. Some calculations of what you need are shown in this link
http://www.springerimages.com/Images/Chemistry/1-10.1007_s10822-012-9597-3-7
Include Firefly in your choices... Please see the link...
http://classic.chem.msu.su/gran/gamess/index.html
What is the best DFT software to be configured with Abaqus simulia please?
Yes, Orca is the free one nowadays. I used it for a while and it is easy to deal with. You can also get a nice visual spec. of orbitals and etc. Give it a try, you´ll find it nice to work with
Many people recommend ORCA. However, it's not easy to use. I spent 2 days for installing it, but it haven't successed. Maybe it's better for Linux system. From my opinion, we shouldn't recommend ORCA for any newbie. No good tutorial for using it; the manual is not good enough indeed
Finally there is a video for ORCA . Follow the link below.
https://www.youtube.com/watch?v=Ec3lSluOeZY
i thankful to all of yours for shared about DFT softwares and its significance.
There are many different software packages for doing DFT simulations. Some free softwares are CP2K, Octopus, Quantum ESPRESSO and PUPIL.
GAMESS is free. Here is an excellent tutorial for setting up a DFT calculation using GAMESS: https://medium.com/modern-physics/tutorial-on-density-functional-theory-using-gamess-5c3e988f5f01
Sayantanu Mandal: Read the post carefully before making suggestions: Gaussian in NOT FREE!
- Badges
- Science topic
- Similar topics
- Chemistry
- Electrochemistry