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 for Re and 6-31g(d,p) for the other atoms) but I keep experiencing problems. I would appreciate if someone could show me a sample input for gaussian to optimise this complex.
Thank you
Could you please provide the error from the end of the log file.
Are you able to read the pseudopotentials correctly ? if not then add "pseudo=read" in the keyword.
However if it is the convergence error than add the number of cycles by the input keyword in title section:
scf=(maxcycles=500) opt=(maxcycles=500)
Moreover, further solution for your problem can only be given after knowing the type of error.
Hope this helps
regards
athar
Hi. Here is an example of an input using multiple basis set:
Obviously the blank line means you leave the line empty.
I don't know why but the gaussian input of this type must have two blank lines at the end.
How did your TD-DFT work out? I am a fan of Rhenium chemistry, so if you've published any work, I'd love to see it!
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