From owner-chemistry@ccl.net Fri Dec 12 11:42:01 2014
From: "Andrew Davies r.a.davies^-^bangor.ac.uk" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Frequencies from Gaussian 09
Message-Id: <-50814-141211105127-23966-pDRl7prFlAdqBc1NhTEeYw*server.ccl.net>
X-Original-From: "Andrew  Davies" <r.a.davies:-:bangor.ac.uk>
Date: Thu, 11 Dec 2014 10:51:26 -0500


Sent to CCL by: "Andrew  Davies" [r.a.davies*bangor.ac.uk]
During a recent Gaussian 09 run, we obtain the following low frequencies:
-7.3819 -6.1950 -3.9324 -0.0001 0.0007 0.0007 8.7154 19.6298 20.9237

When we analyse them using WebMO, it tells us that we have a 1st order TS 
where the 1st imaginary (negative) frequency is -6.1950 cm-1.

I understand that it has to choose 3 vibrational and 3 rotational modes 
> from the low frequencies list. Is there a reason why the programs "get rid 
of" specific frequencies. In this example, we lose the 1st, 3rd, 4th, 5th 
and 6th modes. Why can't we keep the the first two (giving a 2nd order TS) 
and get rid of the next six?

Regards,

Dr. Andrew Davies
School of Chemistry
Bangor University
UK


From owner-chemistry@ccl.net Fri Dec 12 12:16:00 2014
From: "Trond SAUE trond.saue- -irsamc.ups-tlse.fr" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: Dirac14 release announcement
Message-Id: <-50815-141212115012-7319-dMdfNmI/oQl/rLPGlQw1eg_-_server.ccl.net>
X-Original-From: "Trond  SAUE" <trond.saue^-^irsamc.ups-tlse.fr>
Date: Fri, 12 Dec 2014 11:50:11 -0500


Sent to CCL by: "Trond  SAUE" [trond.saue^-^irsamc.ups-tlse.fr]
Dear colleagues,

We are happy to announce the release of DIRAC14, the latest version of the
DIRAC code for 2- and 4-component relativistic  molecular electronic structure
calculations. The date has been chosen to mark the 81th anniversary of the
Nobel lecture given by P. A. M. Dirac, Dec 12 1933:
http://www.nobelprize.org/nobel_prizes/physics/laureates/1933/dirac-lecture.html

See also our web site: http://diracprogram.org


New features in DIRAC14
-----------------------

* Intrinsic Atomic Orbitals (IAOs), as formulated by Gerald Knizia,
  have been implemented to eliminate the polarization contribution in projection analysis.
* The Polarizable Continuum Model (PCM) is available for the inclusion of solvent effects.
* As a byproduct of the PCM implementation, molecular electrostatic potential (MEP) maps are available
  for 4-component electronic-structure calculations.
* +Q corrections (size-consistency corrections) for KR-CI.
* Extended Hckel method using atomic fragments for SCF start guess (alternative to atomic start)

A full list of features of DIRAC14 is found here:
http://diracprogram.org/doku.php?id=features

On http://diracprogram.org under "News" you can also find the papers
describing the new developments and some examples of applications.
Our documentation pages
http://diracprogram.org/doc/release-14/
contains a number of new tutorials and is continually updated.

As usual, the code is freely distributed to all academic users;
please find detailed information about licensing and download here:
http://dirac.chem.sdu.dk/DIRAC14/

For proper citation of DIRAC14, please consult
http://www.diracprogram.org/doku.php?id=citation


On behalf of the DIRAC team,

   Trond Saue
   Lucas Visscher
   Hans Jrgen Aagaard Jensen
   Radovan Bast