no nbo analysis

no nbo analysis

Postby rmrmg » Wed Nov 20, 2013 8:10 am

I have tired to perform NBO analysis for series organoberyllium compounds (using G09 D.01). For most of compounds it works fine however in several cases NBO analysis does not print any results or error message.
Representative log is presented below. Do you have any idea how to manage this problem?
*********************************** NBO 6.0 ***********************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
**************************** Peter Burger (100146) ****************************
(c) Copyright 1996-2013 Board of Regents of the University of Wisconsin System
on behalf of the Theoretical Chemistry Institute. All rights reserved.

Cite this program as:

NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed,
J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis,
and F. Weinhold (Theoretical Chemistry Institute, University
of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/

Filename set to /lustre/scratch/tmp/pbs.5431334.nova/Gau-25205

Job title: c32h14-b opt graphite

Interatomic linear dependence detected; d-type subshell on C 15 discarded
Interatomic linear dependence detected; p-type subshell on C 22 discarded
Interatomic linear dependence detected; p-type subshell on C 5 discarded
Interatomic linear dependence detected; p-type subshell on C 6 discarded
Interatomic linear dependence detected; p-type subshell on C 7 discarded
Interatomic linear dependence detected; p-type subshell on C 8 discarded

DISCRD: discarding occ MOs
Maximum scratch memory used by NBO was 3443987 words
Maximum scratch memory used by G09NBO was 2709898 words

Read Unf file /lustre/scratch/tmp/pbs.5431334.nova/Gau-25205.EUF:
Label Gaussian matrix elements IVers= 1 NLab= 2 Version=ES64L-G09RevD.01
Title c32h14-b opt graphite
NAtoms= 39 NBasis= 701 NBsUse= 636 ICharg= 0 Multip= 1 NE= 160 Len12L=8 Len4L=8
Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1
Recovered energy= -914.465010598 dipole= 0.000000000000 0.000000000000 0.000000000000
Leave Link 612 at Thu Nov 14 15:29:13 2013, MaxMem= 2260992000 cpu: 71.9
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l9999.exe)

rmrmg
 
Posts: 2
Joined: Wed Nov 20, 2013 8:04 am

Re: no nbo analysis

Postby ericg » Wed Nov 20, 2013 8:31 am

Could you either upload a copy of the Gaussian input file (attached to a post here) or e-mail a copy of the file to glendening@indstate.edu? It appears that NBO is confused by linear dependence in the basis set.

Thanks,

Eric
ericg
 
Posts: 265
Joined: Sat Dec 29, 2012 9:31 am

Re: no nbo analysis

Postby rmrmg » Thu Nov 21, 2013 12:26 pm

ericg wrote:Could you either upload a copy of the Gaussian input file (attached to a post here) or e-mail a copy of the file to glendening@indstate.edu?

I've sent it via e-mail.
It appears that NBO is confused by linear dependence in the basis set.

very likely, is there any possibility to overcome this (except decrease basis-set size )?
rmrmg
 
Posts: 2
Joined: Wed Nov 20, 2013 8:04 am

Re: no nbo analysis

Postby ericg » Thu Nov 21, 2013 1:25 pm

I'm running your test job now (it's sizable). It will probably be tomorrow before I have the time to determine the origin of the issue. I'll respond then.

Eric
ericg
 
Posts: 265
Joined: Sat Dec 29, 2012 9:31 am


Return to Bug Reports

Who is online

Users browsing this forum: No registered users and 1 guest

cron