Convergence criteria for geometry optimization with B3LYP

You are viewing a single post from the thread title above

Click here for full thread

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

Who's here now Members 0 Guests 0 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC