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Re^3: Adding the coordinates from the first Optimization run to the next calculation.....

Luca Maidich
luca.maidich@gmail.com


Dear Siddheshwar,
I'll answer following your enumeration.

1) IFDMOD controls how the constraints are applied to generate the DLCs, in this case it is not a very useful option because we don't have any (I copy/pasted from one of my input files without removing it). STRICT=.T. is a flag to remove some extra varaiables that could be generated. The complete documentation for DLC is available here
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7292-202+00.htm

2) As Pavel told in his post it is very easy to accomplish the task. I'll try to explain by points.
a. Open your input file with a text editor (notepad, notepad++, gedit, kate, textedit, etc).
b. Using the search option of your text editor look for the word 'EQUILIBRIUM' without quotes.
c. Select the the coordinates of the equilibrium geometry that you'll find below the string 'EQUILIBRIUM GEOMETRY LOCATED'.
d. Copy those coordinates and paste them in the new file in the $DATA section.

Kind Regards
Luca


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