From owner-chemistry@ccl.net Fri Jul 22 00:09:00 2011
From: "Frank Neese neese]|[thch.uni-bonn.de" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: Freeware with analytical Hessian after DFT geometry optimization
Message-Id: <-45131-110720174839-23070-L3MT4BASE3yHumMMyj18rQ#,#server.ccl.net>
X-Original-From: Frank Neese <neese!^!thch.uni-bonn.de>
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Date: Wed, 20 Jul 2011 23:47:57 +0200
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Sent to CCL by: Frank Neese [neese^-^thch.uni-bonn.de]
> I'm not sure that ORCA can really make analytical Hessian for DFT...
> Here is a text from the latest ORCA 2.8.0 documentation:
> "6.3 Vibrational Frequencies
> Vibrational frequency calculations are available through one-  or two-  sided
> _numerical differentiation_ of analytical gradients, i.e. for Hartree- Fock and DFT models."

... that is correct - ORCA does not yet have analytical Hessians. But we are working on it and it will be available in the not too distant future

All the best,
Frank Neese


> 20.07.2011 21:31, dipankar roy theodip[*]gmail.com wrote:
>> 
>> Hi,
>> 
>> You may try ORCA.
>> 
>> best,
>> Dipankar Roy 

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++++ NOTE CHANGE OF ADDRESS ON 1.7.2011 ++++
Prof. Dr. Frank Neese
Max-Planck Institut für Bioanorganische Chemie
Stiftstr. 34-36
D-45470 Mülheim an der Ruhr
Germany
E-Mail: neese]-[mpi-muelheim.mpg.de
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