I am trying to optimize a few Ru complexes. I tried in many ways to optimize them and could not do it. Please can anyone guide me to get rid of this problem?
Please see attached.
Thank you in advance.
Hi,
I ran one of your .gjf input files last night (RuCO3Cl3H2-N1.gjf) on my desktop PC, using Gaussian09, and it seemed to find a minimum structure (I left almost all the settings you used the same, except I sped things up by not calculating force constants at the beginning, or doing a frequency calculation at the end, and I changed the number of processors and amount of RAM).
The 'optimised structure' ends up looking like a square based pyramidal Ru(CO)2Cl2H (one Co axial, cis Cl atoms) with a weakly bound HCl. This might not be what you wanted but it does seem to be a minimum energy structure (though I would have to run the freq calc to be sure!) and is an 'answer'. Do you have any evidence that the 7-coordinate Ru(V) compound you gave as an input structure is at all stable in reality?
As the previous commenters ask, what is the specific problem you are having?
Can't get what is needed... Could you be, please, more specific? If it is preparation - then it's one story, but if it is computational idea (an armchair chemistry), then you need to seek an opinion of a theoretician. I am on the experimental chemistry side...
I am very sorry for that.
Presently i am working on transitionstate calculations so if one has to guess a structure as an intermediate, in that case the coordination number might be 7.
All are ruthenium complexes what i am dealing with.
And can anyone suggest me what basis set will be suitable for 4d,5d elements and at the same time for the lanthanides and actinides.
Thanks to all
Hi,
You may try to match suitable basis set at https://bse.pnl.gov/bse/portal.
Good luck!
Olga Novikova,
Thank you so much
Now i will have more clarity over the basis sets.
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