Gaussian 80... :-P
No, actually G09. (but should work with G03 as well.)
> -----Original Message-----
> From: Jason Swails [mailto:jason.swails.gmail.com]
> Sent: Monday, February 14, 2011 6:33 PM
> To: AMBER Developers Mailing List
> Subject: [AMBER-Developers] Fwd: [CVS-notification] [GIT] git repository
for
> AMBER: AWG: inital stab at AMBER/Gaussian interface
>
> Which Gaussian?
>
> ---------- Forwarded message ----------
> From: git repository hosting <gitosis.amber.sdsc.edu>
> Date: Mon, Feb 14, 2011 at 9:25 PM
> Subject: [CVS-notification] [GIT] git repository for AMBER: AWG: inital
stab
> at AMBER/Gaussian interface
> To: cvs-notification.ambermd.org
>
>
>
> The project "git repository for AMBER":
>
> The branch, master has been updated
> via 531dc9755da2f3dd03b33a215d527561374f8141 (commit)
> from 1afae55c9820e6608bd0362ee431c4aa63362607 (commit)
>
>
> - Log -----------------------------------------------------------------
> commit 531dc9755da2f3dd03b33a215d527561374f8141
> Author: Andreas Goetz <agoetz.sdsc.edu>
> Date: Mon Feb 14 18:25:31 2011 -0800
>
> AWG: inital stab at AMBER/Gaussian interface
>
> Initial implementation for AMBER/EXTERNAL module that supports
> Gaussian pure QM MD simulations, implemented by Matthew Clark.
>
> This conserves energy with default settings for HF and DFT calcuations
> as tested for 5ps MD with STO-3G to 6-31G* basis sets. Energy drift is
> of the order of 0.001 kcal/mol/ps.
>
> QM/MM implementation and tests to follow.
>
> -----------------------------------------------------------------------
>
> Summary of changes:
> src/sander/Makefile | 4 +-
> src/sander/depend | 12 ++
> src/sander/qm2_extern_adf_module.f | 4 +-
> src/sander/qm2_extern_gau_module.f | 357
> ++++++++++++++++++++++++++++++++++++
> src/sander/qm2_extern_gms_module.f | 2 +-
> src/sander/qm2_extern_module.f | 12 +-
> src/sander/qm2_extern_tc_module.f | 4 +-
> 7 files changed, 384 insertions(+), 11 deletions(-)
> create mode 100644 src/sander/qm2_extern_gau_module.f
>
> --
> git repository for AMBER
>
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>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Mon Feb 14 2011 - 19:00:05 PST
