Hello,
I tried to optimize geometry of a ligand(CHO) and metal (Rh), an organometallic complex using gaussian 09.
I used genECP command to give stuttgart ECP for metal, 6-31G* for CHO.
For reagents, a CH4 will be used as reagent and I want to increase quality of basis to 6-311G**.
In this case, what should I do to specify the basis set for each molecule ?
Is there no-way except increasing quaility of entire system ?
(for all CHO atom (including ligands), 6-311G** is burdening)
Many thanks,
You can specify basis sets not only for each atom of any kind (like every Oxygen atom) but also for each atom in your input separately: see http://gaussian.com/gen/ . Something like, e.g.
1 0
6-31G*
2 0
6-311G**
will put the 6-31G* ont he first atom in input, while 6-311G** on the second one.
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