In my case I have CCl4 and Propan-2-ol molecules. In the first case I want to calculate the geometric parameters like bond angles, bond lengths and energy-volume curves when two CCl4 molecules interact with other. In the second case I want to repeat the same calculations but with CCl4 and Propan-2-ol. I have heard that Quantum Espresso works better for crystalline materials. So, for molecules I have to search for an other alternative. Which program can I use to do my calculations? (Open source)
Thank You.
For quantum chemistry (QC) calculation of molecular systems, the commerical code Gaussian is mostly employed. If you have to use free software, ORCA should be the best choice, but ORCA is not open source. Among the open source QC codes, NWChem and GAMESS-US are relatively good choice.
Tian Lu Thank you for your reply. I have access to ORCA from my university, can you tell me what kind of basis set I have to choose?
if you have access to Gaussian software, you could try Periodic boundary condition (PBC) calculations for crystalline materials for their .cif file.
or material studio would also be fine.
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