From NWChem
Viewed 5623 times, With a total of 3 Posts
|
|
|
Clicked A Few Times
Threads 3
Posts 8
|
|
| 4:28:53 PM PST - Fri, Nov 19th 2010 |
|
Dear all,
I have optimized geometry at B3LYP/6-31++G(d,p) using G09. I used default optimization criteria ( Max Force = 0.00045, RMS Force = 0.0003, Max Displacement = 0.0018 and RMS Displacement = 0.0012). When I compare this geometry with (default) optimized geometry given by NWChem, the structure turned out to be different.
I used the following input setting for NWChem optimization:
......
geometry
end
basis
end
DFT
GRID FINE (I tried with medium grid too)
XC B3LYP
ITERATIONS 100
END
task DFT optimize
Since I am new to NWChem I could not understand the convergence criteria for NWChem which is eqivalent to the G09 default convergence as listed above. Can you please suggest me the input setting in order to have equivalent convergence criteria to that of gaussian?
Thank you very much in advance for your valuable suggestion
ram
|
|
|
|
|
|
|
| 5:29:08 PM PST - Fri, Nov 19th 2010 |
|
Hi Ram,
The code will reorient the geometry by default.
For your geometry block try the following
geometry nocenter noautoz
...
end
as far as the dft defaults just use
driver
maxiter 50
end
dft
xc b3lyp
iterations 100
end
task dft optimize
|
|
|
|
|
|
Clicked A Few Times
Threads 3
Posts 8
|
|
| 11:39:02 AM PST - Sun, Nov 21st 2010 |
|
Hi Guest;
Thank you very much for your suggestion. I still have the problem with the optimized geometry. When I use dft defaults the optimized geometry from NWChem is different for that of default DFT in G09. Could you please suggest me the DFT convergence setting which is equivalent to that of default DFT criteria for G09 ?
Thank you very much
Ram
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 84
|
|
| 6:34:13 PM PST - Sun, Nov 21st 2010 |
|
Hi Ram,
How different is your converged geometry ? I don't use G09 so I cannot suggest an equivalent setting. If you don't wish to post your geometry or input, then just send me your input file and output so that I can take a closer look. My email and webpage information are listed in the Developers page.
Best,
-Niri
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
