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!
You can use quantum expresso and ORCA for DFT calculations both are free.
VASP is reliable and more suitable for DFT calculations but you have to purchase it
You may donload Spartan free version had very simple DFT functions with simple settings. Aslo Materials studio very useful.
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
Dear Jetandra,
B3LYP is used to study how monoradicals are formed in spontaneous thermal polymerization of MMA. Gaussian 03 software package, ACES, ADF, CRYSTAL, HORTON, Jaguar, ORCA, Phase0, RMG, Scigress, VASP, ABINIT software popularly known KSDFT (Kohn-Sham) and Quantum Espresso (QE) are quite popular software for Density Functional Theory calculations.Wannier 90 is used as a Post processing packages in quantum chemistry and solid-state physics.
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.
No one wants to solve calculations by hand, now the natural place for this theory is in computer simulations. A quick INTERNET search reveals a few dozen pieces of software for solving these systems.
ABINIT software was developed using a popular formulation of DFT known as KSDFT (Kohn-Sham). It is currently run by Xavier Gonze and written in FORTRAN. A few of the basic variables are: a cell, angdeg, ecut, natom, nband, and iscf; essentially every property that can change from one system to the next is customizable if desired. Used in current guassian approximation calculation.
Quantum Espresso (QE) QE is another open-source, free software suite for DFT. It is operated through a collaboration between MIT, Princeton and multiple European Universities; it is coordinated by Paolo Giannozzi. It is written in a combination of C++ and FORTRAN. C++ is used to make the program object-oriented, very modular, and easier to learn initially with bit of FORTRAN for speed boosts. Just as with ABINIT, QE uses KS-DFT and provides pseudopotentials. QE goes a step further with its calculations and allows for molecular dynamics to occur. These are based upon the forces calculated at a given time-step with DFT and then integrated via a Verlet algorithm. The timescale for these dynamics is small, on order of picoseconds, but it is a start. Highly popular use in Current Biophysics. Many choices in software that is currently available for solving DFT calculations for biological molecules.
Ashish
Dear Shriwantu,
It would have been better If you read carefully again my answer.Where Is Gaussian free?
I have written Quantum Espresso (QE) is another open-source, free software suite for DFT. Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. That is true.
If you want to free download Gaussian 9.0, refer site have it. http://emeralddastet.over-blog.com/2019/03/gaussian-software-free-download.html This is password protected . Gaussian is available for no charge to Penn Chemistry researchers. To install it, you must have linux/unix .If you do not have such experience, you may access a pre-installed version of Gaussian 16. For window system, Penn Chemistry does not own a license for Gaussian for Windows Support.Gaussian 16 It provides state-of-the-art capabilities for electronic structure modeling.
If you have better answer post it so that people will recommend your answer. It will be alluvial for RG members too.
Cheer up!!!
Ashish
You can find difficulties in installing ORCA, I suggest you to go for GAMESS (US) or Gordon Group software.
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