CCL: Freeware with analytical Hessian after DFT geometry optimization

From: Frank Neese <neese!^!thch.uni-bonn.de>
Subject: CCL: Freeware with analytical Hessian after DFT geometry optimization
Date: Wed, 20 Jul 2011 23:47:57 +0200

 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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 Prof. Dr. Frank Neese
 Max-Planck Institut für Bioanorganische Chemie
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 E-Mail: neese]-[mpi-muelheim.mpg.de
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