how to get ecce output file after calculation

You are viewing a single post from the thread title above

Click here for full thread

Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
Profile
Send PM

Forum Vet

Threads 3
Posts 304

3:22:43 PM PST - Thu, Dec 22nd 2011
Unfortunately, yes you will have to rerun the job. Depending on what you need, we have a script that can translate the vibrational modes into an ecce.out file, but anything else will require a rerun. Bert Quote: Dec 9th 10:10 am When I start my calculation with nwchem, I have forgotten the "ECCE_print" directive in the input file. But I want to get the ecce output file. Who can tell me how to solve it ? Should I only rerun my job again?

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