Subject: New TURBOMOLE release V5-6

From: Oliver Rubner <[email-masked]>
Date: Mon, 13 Jan 2003 14:51:32 +0100

Karlsruhe,
December 2002

Dear colleagues,

we would like to inform you that

                          TURBOMOLE version V5-6 

is now available. New features include:

  * Excited state properties, geometry optimization, and (numerical)
    force constant calculations using TDDFT, CIS, and RPA 
    [F. Furche, R. Ahlrichs, J. Chem. Phys. 117 (2002), 7433]

  * RI-CC2 one-electron properties for excited states
    [C. Hättig, A. Köhn, J. Chem. Phys. 117 (2002), 6939]

  * RI-CC2 gradients for ground states
    [C. Hättig, submitted]

  * Improved analytic second derivative calculations (including partial
    use of the RI approximation)
    [P. Deglmann, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 362
    (2002), 511]

  * Direct iterative methods for computing the lowest vibrational
    modes of a molecule
    [P. Deglmann, F. Furche, J. Chem. Phys. 117 (2002), 9535]

  * Efficient calculation of optical rotations using TDDFT
    [S. Grimme, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 361 (2002),
    321] 
    
  * "O(N)-RIDFT" using the multipole accelerated RI-J approximation
    [M. Sierka, A. Hogekamp, R. Ahlrichs, submitted]

  * Occupation number optimization using (pseudo-Fermi) thermal
    smearing 

  * RI-JK approximation for Hartree-Fock including highly accurate
    optimized auxiliary basis sets
    [F. Weigend, Phys. Chem. Chem. Phys. 4 (2002), 4285]

  * Transition state optimization (trust radius minimization)

  * Exact exchange Kohn-Sham methods using the LHF approximation
    [F. Della Sala, A. Görling, J. Chem. Phys. 115 (2001), 5718;
    J. Chem. Phys. 116 (2002), 5374]

  * Better interfaces to graphics programs

  * Various other improvements

Please refer to http://www.turbomole.de for further details and terms
of use, or send an e-mail to [email-masked].

Yours sincerely,

Quantum Chemistry Group, Karlsruhe