Subject: Re: CCL:Summary - software for periodic systems

From: Noppawan Tanpipat <[email-masked]>
Date: Fri, 14 Jan 2000 09:26:22 -0800

Hi,

Actually the multiple k-points capability has already been implemented in 
the new version of DMol3 (v4.2).

At 10:43 PM 1/13/00 -0500, Stefan Fau wrote:
>* DMOL3, in MSI's Cerius 2, too.
>   Uses GGA-DFT on atom centered basis sets. A molecular DFT program that
>   can also work with periodic boundary conditions. Is restricted to one
>   k-point, can not optimize cell parameters.
>

Noppawan

+++++++++++++++++++++++++++++
Noppawan Tanpipat, Ph.D.
Product Manager, Quantum Chemistry
Molecular Simulations Inc.
9685 Scranton Road
San Diego, CA 92121
USA

Tel:            (858) 799-5332
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