Hello,
I have to optimise [Re(OH2)(CO)3(phen)]+, I have made the structure on gaussview, I have attempted to optimise the complex with B3LYP method in gen mode (SDD/LANL2DZ) for Re and 6-31+g(d,p) for the other atoms) but I keep getting errors. I would appreciate if someone could show me a sample input for gaussian to optimise this complex.
Probably the format of defining mixed basis set and pseudopotential is incorrect. In fact, the simplest and appropriate keywords for this task is "# B3LYP/def2SVP opt", the def2-SVP quality is adequate for current optimization purpose, and Gaussian will automatically employ proper pseudopotential for Re.
Always use a dispersion correction (D3) for geometry optimizations with standard DFAs.
Also think about the choice of your functional. B3LYP has a long tradition and is assumed to give reasonable results. However, even within the class of global hybrid functionals its performance is only mediocre.
See
Article A Look at the Density Functional Theory Zoo with the Advance...
But again, the most important part is to use a dispersion correction
Dear Athar
What kind of error you are getting. Or you may send me the input file.
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