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:

%nprocshared=X
%mem=XXGB
%chk=/home/user/gaussiandir/File_CHK_NMR.chk
# b3lyp/6-31 pop=(full,nbo6read) maxdisk=500GB guess=read geom=allcheck

NCS start from chk of NMR calculation?

0 1

$NBO NCS $END


Thank you,

Ubeiden
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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.

Eric
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