Oniom Input File Gaussian
Sent to CCL by: 'Close, David M.' [CLOSED]|[mail.etsu.edu]
The Gaussian manual has a good discussion of the ModRedundant command
under the keyword OPT.
You don't say just what you want to freeze. But you have the option of
freezing bond lengths, bond angles, and torsion angles. Just pick out
what you want to freeze, and type the frozen coordinates in a separate
section of the input file just after the geometry specifications. Add
the letter F (for frozen). For example if atom 4 is bonded to atom 5,
and you want this frozen at 1.50 A, type 5 4 1.50 F. There are useful
ways of freezing all bond lengths with * *, etc.
Another approach is to do a partial optimization (POPT) and separate the
geometries into two lists, Variables: and Constants:
Regards, Dave Close.
-----Original Message-----
> From: owner-chemistry+closedetsu.edu_._ccl.net
[mailto:owner-chemistry+closedetsu.edu_._ccl.net] On Behalf Of raj s k
cclselva]^[gmail.com
Sent: Tuesday, June 09, 2009 7:05 AM
To: Close, David M.
Subject: CCL:G: Help in freezing the coordinates in a Gaussian input
file.
Sent to CCL by: 'raj s k' [cclselva^-^gmail.com]
Hi,
Can anyone explain (with the syntax) how to freeze the coordinates of a
few atoms in a model in Gaussian input file ? I have about 30 atoms in a
model and about 24 atoms have be frozen before an optimization process.
It would be ideal if anyone can paste the text of an example Gaussian
input
file wherein few atomic coordinates are frozen.
Thanks
ks
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Abaqus Tutorial Input File
Oniom Input File Gaussian
Setting up ONIOM Calculations in Gaussian. There are several unique aspects to setting up an input file for a Gaussian ONIOM calculation: specifying the route, including layer assignments and other information with the molecule, and optionally specifying per-layer charges and spin multiplicities. This input reproduces the ONIOM optimization and vibrational frequency calculation of of Dapprich et al. The model system is. The low theory is the Gaussian LANL2MB model (Hay-Wadt n+1 ECP with minimal basis on Rh, STO-3G on others) with SCF. After generating the Gaussian ONIOM input file for the full system, the user needs to copy the added MM parameters in the partial model input file to the full model input file, and make necessary adjustment to the full model input file similar to those for the partial model input file (e.g. Charge and multiplicity, etc.). Clicking New in the main-window File menu will create a new View window. Use double-bonded O from Builder's Element Fragments window to create O 2. Save the O 2 molecule as a Gaussian input file. Open the Gaussian Calculations Setup window from the main window's Calculate menu. How can one prepare input file for ONIOM Calculation? Afterwards just choose Calculate->Gaussian calculation setup, in the first window select Multilayer Oniom Method and then define the. This input file was created by GaussView. Note that it contains connectivity information for use with Geom =Connect. This job also illustrates the use of multiple charge and spin multiplicity values for ONIOM jobs.