From owner-chemistry@ccl.net Thu Apr 14 01:56:00 2011 From: "psavita,,crlindia.com" To: CCL Subject: CCL: DFT program for second derivatives using periodic boundaries and GTOs Message-Id: <-44366-110414011459-25285-+kLRHPYrfJDI8PzOibj/hg]^[server.ccl.net> X-Original-From: psavita(a)crlindia.com Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Date: Thu, 14 Apr 2011 10:50:03 +0530 MIME-Version: 1.0 MIME-Version: 1.0 Sent to CCL by: psavita%%crlindia.com
Hello Bernd,

I wonder whether there is any code that can= do SCF using GTO's and periodic boundary conditions.
In case you know, = please let me know.

Thanks and Regards,

= Savita PundlikComputati= onal Materials Applied Researc= h Group
Computational Research Laboratories Ltd.,=
Taco House, Damle Path, Off Law College Road
Pune - 411004, India.



-----owner-chemistry+psavita=3D=3Dcrlindia.com(0)ccl.net wrote: -----=

To: "= Pundlik, Savita Sunil " <psavita(0)crlindia.com>
From: "Ber= nd Doser doser%avmatsim.de" <owner-chemistry(0)ccl.net>
Sent by:= owner-chemistry+psavita=3D=3Dcrlindia.com(0)ccl= .net
Date: 04/13/2011 07:10PM
Subject: CCL: DFT program for secon= d derivatives using periodic boundaries and GTOs


Sent to CCL by: "Bernd  Doser= " [doser[]avmatsim.de]
Dear CCL users,

I am searching for a DFT p= rogram, which has the ability to calculate organic molecules considering fo= llowing demands:

- periodic boundary conditions,
- Gauss-type ato= mic orbitals, and
- analytically second derivatives with respect to cell= parameters and atomic positions.

All comments are welcome.

B= est regards,
Bernd Doser



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