From owner-chemistry%!at!%ccl.net Sun Nov 27 10:29:00 2005
From: "Jim Kress ccl_nospam[a]kressworks.com" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL:G: NBO error
Message-Id: <-30080-051127102717-27666-VIGG9D0YaIO6PlWNpvW6TA|*|server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam/a\kressworks.com>
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Date: Sun, 27 Nov 2005 10:27:01 -0500
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Sent to CCL by: "Jim Kress" [ccl_nospam*kressworks.com]

Taken from:

http://www.chem.wisc.edu/~nbo5/faq.htm

My G98 job didn't produce any NBO output but instead gave the message, "NBO
is unable to handle linearly dependant basis sets." What does this mean, and
what can I do? 

 G98 checks for numerical instabilities due to near-linear dependence of
basis functions (chiefly due to inclusion of diffuse functions) and reduces
the dimension of the basis set if necessary. When this occurs, G98 prints
the above error message and bypasses entry to NBO. One possible solution is
to run the same job with G94 or earlier G9X versions. (This usually works,
because NBO has its own checks for numerical instabilities.) Another
solution is to include IOP(3/32=2) to bypass the G98 linear dependence test.
However, if linear dependence is truly severe, the only alternative may be
to remove "+" or other basis functions until the G98 linear dependency fix
is not triggered.  


Also, 

http://www.chem.wisc.edu/~nbo5/NewFeatures.htm

Basis Linear Dependency Detection/Protection.   NBO 5.0 reduces the
dimensionality of the NAO basis as necessary to remove linearly dependent
components of the input AO basis set. The dimensional reduction is often
consistent with measures taken by the host program (e.g., Gaussian or
GAMESS), but NBO 5.0 detects and removes linear dependency to enhance
numerical stability even if the host ESS does not. 

Jim

> -----Original Message-----
> From: Ricky Shen hxhgxy2]-[163.com [mailto:owner-chemistry[]ccl.net] 
> Sent: Sunday, November 27, 2005 2:11 AM
> To: Kress, Jim 
> Subject: CCL:G: NBO error
> 
> Sent to CCL by: "Ricky  Shen" [hxhgxy2_+_163.com] Hi
> 
> I'm a new subscriber of CCL. Im so sorry if the problem are 
> repeated to previous. I searched the CCL but cant find the answer. 
> 
>  A NBO calculation gives the error message: "NBO cannot 
> handle linearly dependant basis sets"  and does not give the 
> result of NBO calcultions
> 
>  Gaussian version: G98 a11
> 
>  Input file:
> 
>  p b3lyp 6-311++g** nmr iop(10/46=1) pop=nboread
> 
>   No title specified
> 
>   0  1
>  16    0.000000    0.000000   -3.515383
>   7    0.000000    1.258723   -2.490845
>   .........
> 
> nbo nlmo bndidx ncs end
> 
> How to resolve this problem? Thank You very much
> 
> Richy Shen
> 
> E-mail:hxhgxy2:-:163.com
> 
> 
> 
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