Re: CCL:CAS opt in G94/98

From: Dmitry Khoroshun <dima \\at// euch4e.chem.emory.edu>
Subject: Re: CCL:CAS opt in G94/98
Date: Thu, 24 Jun 1999 11:35:20 -0400 (EDT)
Hello!
 Looking at the G98 iops at www.gaussian.com/iops.htm
 particularly at iop 11 in overlay 7, one notices that
 there is no algorithm in Gaussian which is able to perform
 derivatives higher than f. For an independent reader,
 it would mean that the calculation you are trying to
 perform is not possible with G98.
 While it may be possible to actually do something, most likely
 it may involve writing your own code. Do you have any information
 in your hands which allows to assume g98 can perform such a calculation?
 Which algorithm are you trying to enforce -- some undocumented features
 in g98, some hack, back door or easter egg? If not, why would one try to do it?
 Sincerely,
 Dmitry Khoroshun
 dima \\at// euch4e.chem.emory.edu
 According to Nathaniel O. J. Malcolm:
 >
 > Hi CCL-ers,
 > 	I was wondering if anyone had managed to run a CAS optimization within
 > Gaussian with
 > a basis containing g-functions (e.g cc-pVQZ on Si). The problem I encounter
 > is that the code crashes trying to pick an algorithm for calculating the
 > derivative integrals, rather than actually tring to calculate them!
 > This happens in l702, I've tried to force a particular algorithm using but
 > it just crashes trying to pick the algorithm in l703 instead. I have of
 > course tried to get in touch with Gaussianhelp about this with no response
 > to date.
 >
 > any clues gratefully recieved
 >
 > noj
 >
 >
 ----------------------------------------------------------------------------
 > --------------------------------------------------------
 > Dr Noj Malcolm
 > Department of Chemistry
 > Texas A&M University
 > College Station
 > TX 77842
 >
 ----------------------------------------------------------------------------
 > --------------------------------------------------------
 >
 >
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