Re: [AMBER] SCC-DFT orbitals

From: Gustavo Seabra <>
Date: Mon, 1 Nov 2010 08:30:06 -0300

On Monday, November 1, 2010, arikcohen wrote:
> Dear Amber users,
> Is there a possibility to get as an output, the SCC-DFTB orbitals
> (coefficients) from amber while doing QM/MM ?.

Unfortunately, no. There's currently no way to print orbitals in DFTB
or any of the QM methods in Amber. This capability in development now,
and **may** be available Amber's next version.


Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Fone: +55-81-2126-7417
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Received on Mon Nov 01 2010 - 05:00:03 PDT
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