CCL:G: A DFT calculation for Cd and sulfur nanoparticle



 Sent to CCL by: James Buchwald [buchwj%a%rpi.edu]
 Sina,
 
It would help to know more about what type of system this is. Is it a periodic crystal including cadmium and sulfur? Or is it a large molecular complex with a few Cd and S atoms in it? Which software/theory you use depends on this.
 
For example, for a large periodic system you typically want some sort of plane wave-based approach, i.e. VASP, Quantum ESPRESSO/PWSCF, etc. These codes can take advantage of periodic boundary conditions and help you to exploit the translational symmetries of your system, as well as allow you to compute properties such as the band structure which are more relevant to this type of problem.
 
On the other hand, the treatment of a large molecular (non-periodic) structure of ~ 600 atoms would typically be done with a Gaussian basis set code, like Gaussian 09, NWChem, ORCA, etc. The level of theory you would use totally depends on the system - the presence of Cd and the size of the system suggests that some form of DFT might be a good choice, but again, it really depends on the details of this 600-atom system. Without knowing more about the system in question, it's difficult to make a recommendation.
 Best,
 James
 On 09/21/2015 01:35 PM, sina rastegar snrstgr535 _ gmail.com wrote:
 
 Sent to CCL by: "sina  rastegar" [snrstgr535[-]gmail.com]
 Hi All,
 My system has 600 atoms including cadmium and sulfor, I am interested to do DFT
 calculation (electronic structure study) for the system.
 What kind of software is more affordable and what level of theory is the best?
 Thanks in advance,
 Sina>
 
 --
 James R. Buchwald
 Doctoral Candidate, Dinolfo Laboratory
 Dept. of Chemistry and Chemical Biology
 Rensselaer Polytechnic Institute
 Email: buchwj~~rpi.edu