dft optimize failed

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 4
Posts 597
Huub is in Europe right now, he should get back to you early next week.

Bert


Quote:Ysun Jul 17th 3:29 pm
Quote:Huub Jul 11th 2:21 pm
Hi Yudong,

I have tried your input on my Redhat Linux box. I got the geometry optimization to converge in 5 steps to -112.58608241 Hartree without changing your input at all. I managed to get the same answer using both nwchem-6.0 and nwchem-6.1.1. So it seems that I cannot reproduce the problems you are seeing. Could you send me your output (hubertus dot vandam at pnnl dot gov), please? Maybe I can spot something.

Huub

Hi Huub,

I emailed the output file to you a few days ago. I think you may have received it.

Thanks,

Yudong


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