Subject: couple of g92 problems...

From: Jussi Eloranta <[email-masked]>
Date: Wed, 31 Aug 1994 20:48:16 +0300

Hi,

I've couple of probelms with Gaussian 92. Maybe someone can help me...

1) Sometimes when optimizing molecules I get error messages saying that
   angles are not in allowed range. It appears that g92 can't handle
   situations where Z matrix angles flip should be reset so that they
   are in correct range. Is there any workaround on this? One thing that I
   thought was to put extra code to the places where it checks for Z matrix
   angles and flip them to the correct range (this is in utilnz.F). But
   this is kind of a hack...

2) When using some large basis sets I quite often get the following error
   termination message:

 <stuff deleted..>
 One-electron integrals computed using PRISM.
 There are 110 eigenvalues of the overlap less than 1.0D-05
 The smallest eigenvalue of the overlap matrix is -3.607D-15
0Aborting job ... overlap is not positive definite.
 Error termination in Lnk1e.

   Is this some kind of numerical rounding error that is causing this?
   Can I do anything to avoid this?

Regards,

Jussi Eloranta