I am trying to find the properties (especially electronic properties) of a MOF. I am not sure to use periodic or molecular solving programs such as Quantum Espresso or Orca. I know molecular dynamics but not ab initio or DFT. How do you think is better to start off to solve this problem?
Thanks!
Now as you said you're new to ab initio or to DFT use gaussian website as mentioned by Dr. Bojidarka, for learning to perform theoretical calculations.
Apart from that use this one paper and book for examples.
http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp03920g
https://books.google.co.in/books?id=mm02nwEACAAJ&dq=metal-organic+frameworks+theoretical+studies&hl=en&sa=X&ved=0ahUKEwiBjvHulYLbAhUK2LwKHaRsCfsQ6AEINzAD
Thank You
Ajay Khanna
Dear,
Generally speaking, the vast majority of the modern software can allow the user to get electronic properties with accuracy. So, I 'd suggest you SIESTA, QUANTUM ESPRESSO, if you don't have any license.
In any case, your system the MOFs are crystals, so a periodic package is recommended .
Dear,
What do you need to know about the electronic structure of MOFs? There are various number of software such as Gaussian, Gamess, NWChem, Abinit, VASP, WIEN2K, ....
Moreover, the MOFs are nearly large systems and calculating their electronic properties using an ab initio approach is difficult. So, it seems that a DFT method is a better choice.
Thank you all for your responses.
I am in the first year of my PhD and have no body expert in this area at my school. Is it possible to work on my own and learn this kind of calculations by myself? Can anybody provide me with a likely plan to do so?
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