CCL: DFT program for second derivatives using periodic boundaries and
GTOs
From: psavita(a)crlindia.com
Subject: CCL: DFT program for second derivatives using periodic
boundaries and GTOs
Date: Thu, 14 Apr 2011 10:50:03 +0530
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 Pundlik Computational
Materials Applied Research
Group Computational Research Laboratories
Ltd., Taco House, Damle Path, Off Law
College Road Pune - 411004,
India.
Sent to CCL by: "Bernd Doser" [doser[]avmatsim.de] Dear
CCL users,
I am searching for a DFT program, which has the ability to
calculate organic molecules considering following demands:
- periodic
boundary conditions, - Gauss-type atomic orbitals, and - analytically
second derivatives with respect to cell parameters and atomic
positions.
All comments are welcome.
Best regards, Bernd
Doser
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