Error Exit - linearly dependent basis/illegal negative file offset

[anthony.scott at anu.edu.au]

On Monday, August 26, 2002, at 05:43 PM, Dave Moore wrote:

> Hi,
>
> 	I have had many similar messages in the past .. and, with one 
> exception,
> they were always due to an improperly constructed basis set .. 
> especially
> when dummy atoms were used.  Be very careful about your input symmetry 
> when
> doing geometry optimizations ... if an optimization move breaks 
> symmetry,
> then you will get an error, which is sometimes (but not always) the 
> "BASIS
> LINEARLY DEPENDENT OR WRONG S" error.
>
> 	The other time I have gotten the error is for single point 
> calculations on
> systems with large distances between atoms (6.0 Angstroms are more -- 
> for
> example in a PES scan) .. and in this case I think the error is due to 
> a bug
> in the symmetry determination routine of the program .. anyway, I was 
> always
> able to work around it by rewriting my Z-matrix .. although it was not
> always obvious how to do it, so sometimes it took quite a long time to 
> get
> one that would work.
>
>

However, it does seem more likely, in our experience and somewhat 
confirmed by the original post, to occur with augmented basis sets.

One strategy may be to change the geometry ever so slightly so that the 
symmetry is broken (ie just past the symmetry cut-offs).  It is not 
nice, but seems to work.

Of course this will not be a solution for optimizations but it may work 
for SPs.

tony

_______________________________________________________
Dr. Anthony P. Scott,
Computational Quantum Chemistry Gp,	Office Ph.: 	61-2-6125-3573
Research School of Chemistry,		Dept. Ph.:  	61-2-6125-3637
Australian National University,			Fax: 			61-2-6125-0750
Canberra, ACT 0200,				
AUSTRALIA.

E-mail: 	Anthony.Scott at anu.edu.au
_______________________________________________________