CCL:G: Multi-step ONIOM
- From: "Telkuni Tsuru"
<telkuni~~venus.dti.ne.jp>
- Subject: CCL:G: Multi-step ONIOM
- Date: Wed, 9 Nov 2005 23:26:51 +0900
Sent to CCL by: "Telkuni Tsuru" [telkuni]-[venus.dti.ne.jp]
Hello, CCLers.
I like to ask the description of multi-step ONIOM job on Gaussian98W.
For example, the following input is correct?
======= input ========
%Chk=NaCl
#T ONIOM(HF/6-31G(d):HF/3-21G(d)) SP
NaCl SinglePoint-1 Na(High) Cl(Low)
0,1 0,1
Na 2.000000 0.000000 0.000000 H
Cl 0.000000 0.000000 0.000000 L
--Link1--
%Chk=NaCl
#T ONIOM(HF/6-311+G(d,p):HF/6-31G(d)) SP Geom=Check Guess=Read
NaCl SinglePoint-2 Na(High) Cl(Low)
0,1 0,1
Na H
Cl L
======= end of input =======
If you don't mind, please point out the wrong part and teach me correct
description.
Any responses I'll appreciate. I will summarize them and upload to this ML.
Sincerely yours,
----------------------------------------------------
Telkuni Tsuru telkuni[-]venus.dti.ne.jp
Bunshi Gijyutu
[this "venus" means the planet "venus".]