Running NCS from CHK of NMR

Running NCS from CHK of NMR

Postby Ubeiden » Fri Oct 28, 2016 4:04 pm

Dear Eric,

I have a question, Is there a way to calculate NCS without NMR keyword?

Maybe like:

# b3lyp/6-31 pop=(full,nbo6read) maxdisk=500GB guess=read geom=allcheck

NCS start from chk of NMR calculation?

0 1


Thank you,

Posts: 7
Joined: Wed Jun 08, 2016 5:19 pm

Re: Running NCS from CHK of NMR

Postby ericg » Mon Jul 03, 2017 8:52 pm

I suspect that this will work. The required C10, H01, and H11 integrals should be stored on the checkpoint file.

Posts: 294
Joined: Sat Dec 29, 2012 9:31 am

Return to General NBO Discussion

Who is online

Users browsing this forum: No registered users and 2 guests