From NWChem
Viewed 512 times, With a total of 1 Posts
|
|
|
Clicked A Few Times
Threads 7
Posts 16
|
|
| 7:09:53 AM PST - Tue, Jan 26th 2016 |
|
Hi NWChem forum
I am running constrained optimizations. This my input:
geometry
load geometry.xyz
end
memory 1000 mb
basis
* library 6-31g
end
dft
xc b3lyp
mult 2
iterations 300
direct
end
geometry adjust
zcoord
bond 13 21 1.21 constant
end
end
driver
xyz test
maxiter 50
end
task dft optimize
for the next task I want to remove the constraint again. I have tried with the following:
restart consgeo
memory 1000 mb
geometry adjust
zcoord
bond 13 21 1.21
end
end
task dft saddle
end
However, the bond still configures in the output as being User defined. How can I make certain the constraint is released?
best regards,
Rasmus
|
|
|
|
|
|
Clicked A Few Times
Threads 7
Posts 16
|
|
| 4:05:17 AM PST - Wed, Feb 3rd 2016 |
|
| Ok so what I do is grep for the keyword frozen in the output, and thereby confirm that there are no more frozen atoms.
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
