CCL: ONIOM input using GaussView for Gaussian03
- From: "Georgios Dimitrakakis"
<giwrgis]~[chemistry.uoc.gr>
- Subject: CCL: ONIOM input using GaussView for Gaussian03
Sent to CCL by: "Georgios Dimitrakakis" [giwrgis|*|chemistry.uoc.gr]
Hello to all the members of this list.
I am having a problem that has to do with an ONIOM implementation via GaussView.
The problem is that I implemented ONIOM through GaussView with two different
ways and the results were not the same.
I wanted to optimize a structure using DFT->6-311++G** for the High Level and
UFF for the Low Level.
GaussView has its own way to introduce UFF by selecting Mechanics -> UFF. I
did that (the one calculation) and I noticed that the Z-Mat had a strange
structure. You can see a part here :
C-C_R 0 0.000000 0.000000 0.000000 H
C-C_R 0 0.000000 0.000000 1.457200 H
C-C_R 0 1.378600 0.000000 1.790600 H
........................................................
.............................(etc)......................
So I tried this calculation and I tried another one by putting Custom->UFF.
In this second calculation the input line was the same as previously but instead
this time the Z-Mat was looking like this part:
C 0 0.000000 0.000000 0.000000 H
C 0 0.000000 0.000000 1.457200 H
C 0 1.378600 0.000000 1.790600 H
........................................................
.........................(etc)..........................
The two calculations came out with different results (for the Energy) both at
the ONIOM and at the High Level. The difference was for the ONIOM on the second
decimal digit while for the High on the third.
Could anyone tell me why is there such a difference in the results??
And another question that may sound silly. Which of the above ways is the
correct?? I mean that if I was going to implement ONIOM by hand without the use
of GaussView I was never going to create I Z-Mat like the first one.
Any ideas?
Best regards,
Georgios Dimitrakakis
giwrgis(at)chemistry.uoc.gr