CCL: DFT program for second derivatives using periodic boundaries and
GTOs
- From: "Bernd Doser" <doser%x%avmatsim.de>
- Subject: CCL: DFT program for second derivatives using periodic
boundaries and GTOs
- Date: Wed, 13 Apr 2011 09:40:30 -0400
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