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The VESTA package should be able to do it. But I'm not sure if it had rhombohedral or not. I recommend that you download and try Edit data -> Unit cell option. You should be able to find enough tutorials doing this. Alternatively, the Quantum ATK package can handle the job. Refer to the Tutorial.


Complementing the @Nike answer: Can we optimize a molecular structure using Moller-Plesset MP4 method on GAUSSIAN software? Yes. If yes what keyword do we have to add? You need to add the corresponding keywords like below: # opt mp4(sdtq)/6-31++g(d,p) geom=connectivity From Gaussian site: opt: This keyword requests that a geometry optimization be ...


Gaussian can do all the way up to MP5 for single-point energies, but analytic gradients are only available for MP2, MP3, MP4(DQ) and MP4(SDQ), the latter including only single, double and quadruple substitutions. MP4(SDTQ) which is like MP4(SDQ) but also with triple substitutions, and MP5, are listed in the manual as being able to do numerical gradients. ...

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