LOGIC ERROR in NRT calculation

LOGIC ERROR in NRT calculation

Postby mb45380 » Mon Nov 03, 2014 6:13 am

Hi,

I have used NRTFDM option to calculate the resonance structure of a molecule at B3LYP/6-311++G(d,p) level of theory. Unfortunately, the calculation stops at NRT analysis, showing an error message "LOADH: logic error". So i would to request if someone can provide me the solution of this problem.
mb45380
 
Posts: 4
Joined: Mon Nov 03, 2014 6:02 am

Re: LOGIC ERROR in NRT calculation

Postby ericg » Sun Nov 09, 2014 10:39 pm

I suspect that you're using the Windows version of NBO6. There was an issue with the LAPACK implementation in a couple of our NBO6W distributions. Downloading and installing the most recent version of NBO6W will likely fix this issue.

Eric
ericg
 
Posts: 277
Joined: Sat Dec 29, 2012 9:31 am

Re: LOGIC ERROR in NRT calculation

Postby mb45380 » Mon Nov 10, 2014 2:14 am

But, i am using NBO6.0 linux version.
mb45380
 
Posts: 4
Joined: Mon Nov 03, 2014 6:02 am

Re: LOGIC ERROR in NRT calculation

Postby ericg » Mon Nov 10, 2014 7:28 am

Can you post the geometry for the calculation you are attempting? I'll try it myself.

Eric
ericg
 
Posts: 277
Joined: Sat Dec 29, 2012 9:31 am

Re: LOGIC ERROR in NRT calculation

Postby mb45380 » Tue Nov 11, 2014 1:37 am

The geometry of the molecule

N -1.1597891730 0.0102209683 -0.7231312108
N -0.0800316953 -0.1951535231 -0.0008294381
C 1.0776470229 -0.1480254896 -0.7053887860
C 0.6831674882 0.1164452260 -1.9971200393
N -0.6680647202 0.1950522725 -1.9308547194
O -0.1533389083 -0.5614460349 1.2956869039
O -1.4566337446 0.5759878344 -2.9575106341
H 1.2286997551 0.2569478839 -2.9154646266
H 2.0415527329 -0.3026106430 -0.2497116592
C -2.5389650358 -0.3756750913 -3.2466277116
H -3.0285046267 0.0694624129 -4.1090809616
H -2.1122547710 -1.3474221942 -3.4971525423
H -3.2207210685 -0.4303791934 -2.3998159193
C -1.0059059708 0.3150674900 2.1103559165
H -0.8939813350 -0.1016988952 3.1079488916
H -0.6250467582 1.3359347689 2.0668593128
H -2.0392379185 0.2474576712 1.7752917296
mb45380
 
Posts: 4
Joined: Mon Nov 03, 2014 6:02 am

Re: LOGIC ERROR in NRT calculation

Postby ericg » Tue Nov 11, 2014 9:37 am

Am I correct in assuming that this is a closed-shell cation?

Eric
ericg
 
Posts: 277
Joined: Sat Dec 29, 2012 9:31 am

Re: LOGIC ERROR in NRT calculation

Postby ericg » Wed Nov 12, 2014 8:13 am

I am unable to reproduce the error.

Which version of NBO6 are you using? The NBO version is reported by adding the (currently undocumented) VERSION keyword to the $NBO keylist. If older than 6.0.6, I recommend installing updated NBO6, which might fix your problem.

Eric
ericg
 
Posts: 277
Joined: Sat Dec 29, 2012 9:31 am

Re: LOGIC ERROR in NRT calculation

Postby mb45380 » Fri Nov 28, 2014 9:55 am

Yes, this is a closed shell cation.

I have to check the version of NBO.
mb45380
 
Posts: 4
Joined: Mon Nov 03, 2014 6:02 am


Return to General NBO Discussion

Who is online

Users browsing this forum: No registered users and 2 guests

cron