Re: [AMBER] dftb3

From: Andreas Goetz <agoetz.sdsc.edu> Date: Wed, 7 Aug 2013 16:10:04 -0700

--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel  : +1-858-822-4771
Email: agoetz.sdsc.edu
Web  : www.awgoetz.de
On Aug 7, 2013, at 3:26 PM, me, Nancy wrote:
> Anyone knows if Amber 12 has implemented DFTB3 (third order DFTB + damped
> gamma functional)? I am trying to use DFTB3/3ob parameter set, but I cannot
> find anywhere to set zeta value. It seems that the current implemented DFTB
> version is only for DFTB2 plus third-order correction.
> 
> Thanks.
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