Subject: Re: BSSE should not affect gradient

From: AM <[email-masked]>
Date: Fri, 21 Jan 2000 20:23:28 -0500 (EST)

Dear Teerakiat,
 BSSE does affect gradients and equilibrium geometry (pushes molecules
apart). This way you get stronger attraction compare to single point
BSSE.
 CP optimizer (shell script submitting bunch of G98 jobs) with analitical
gradients was recently developed. For download, description, and
references look at
http://stark.udg.es/~perico/bbopt.html
For a script for GAMESS-US, contact me.

Best,
Artem

>   Question is ..... does BSSE affect gradient ? Is there
>any theory or paper doing on this issue ? I need only
>the answer but some clever man could take this to make
>a publication.

>From [email-masked] Fri Jan 21 19:15:44 2000
Date: Fri, 21 Jan 2000 18:43:04 -0500 (EST)
From: Nadya Kobko <[email-masked]>
To: [email-masked]
Subject: NEW UPDATE of the CP-optimizer (fwd)

---------- Forwarded message ----------
Date: Wed, 19 Jan 2000 15:44:16 +0000
From: Pedro Salvador <[email-masked]>
To: J. J. Dannenberg <[email-masked]>,
     Miquel Duran <[email-masked]>, dtmoore <[email-masked]>,
     vmrr <[email-masked]>,
     E.R.Waclawik <[email-masked]>, klauda <[email-masked]>,
     p.j.a.ruttink <[email-masked]>, woher <[email-masked]>,
     AlexWhite <[email-masked]>,
     nkobko <[email-masked]>, silvia <[email-masked]>,
     tomvdk <[email-masked]>
Subject: NEW UPDATE of the CP-optimizer

Dear all

Some errors have been detected in the scripts when single atoms are
defined as fragments, because Gaussian doesn't print out the (null)
gradients and second derivatives in some cases.
Therefore, slight changes have been made in some UNIX scripts and
Fortran files.
The main difference is that  for frequency calculations, the
calculations corresponding to every single atom with his own basis set
is skipped and a set of zeros is generated. This situation is also
written out in the log file.

You can download the pacth from this URL (please read also the
patch.readme file):
http://kerr.udg.es/~perico/

thanks for your interest

Best Regards

Pedro

(you've got this e-mail because once you contacted us concernig our
CP-optimizer package. If you don't want to receive information about it
anymore let us know. Sorry for the possible inconveniences)
--
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