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Its Temp File item will also result in a job started from a temporary input file. The Save File option will prompt you to save an input file and submit that file as a Gaussian job afterwards. Finally, the Save and Edit File option will prompt you to save an input file and then open that file in the external editor. Input is described in the next subsection below. Cards is a synonym for Read. Old Read pseudo-potential data using the old format (used by Gaussian 92 and earlier versions). CHF Requests the Coreless Hartree-Fock potentials. This option is normally used with the LP-31G basis sets.
Challan Input File
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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