Author Topic: TURBOMOLE V5.9 Released (December 2006)  (Read 5700 times)

turbomaster

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TURBOMOLE V5.9 Released (December 2006)
« on: January 18, 2007, 01:06:31 pm »
New TURBOMOLE version 5.9 has been released (December 2006)
Please direct all inquiries and purchase orders to:
Cosmologic GmbH & Co. KG

www.cosmologic.de

New features include:

      Methods:
          o RI-J for Hartree-Fock and DFT hybrid functionals: Efficiency!
          o RI-JK gradients implemented and DFT hybrid functional calculations enabled
          o aoforce greatly enhanced and extended - module for analytical harmonic vibrational frequencies available for basis sets up to g functions, ECPs up to g projectors enabled
          o RI-CC2/RI-MP2: parallel version for ground and excited state gradients and gradients for excited state ADC(2) and CIS(D_infinity) implemented
          o MD: Finite temperature canonical Born-Oppenheimer molecular dynamics using Nosť-Hoover thermostat
          o NPA - Weinhold's Natural Population Analysis
          o New, improved, and automated optimization method for minima and transition structures, new GDIIS method, improved overall stability and generation of internal redundant coordinates
          o RI-MP2-R12: Single-point explicitly-correlated RI-MP2-R12 energies for closed- and open-shell systems.
          o BSSE: Geometry optimizations can be carried out within the framework of the full function-counterpoise method to avoid basis-set superposition errors

      Efficiency:
          o RI-J in combination with Hartee-Fock exchange speeds up large Hartree-Fock or DFT hybrid-functional calculations
          o MARI-J (Multipole Accelerated RI-J): Increased accuracy with reduced overall computational cost
          o New parallel diagonalizer with better speed-up for parallel calculations
          o aoforce: increased efficiency

      Basis sets and auxiliary basis sets:
          o Basis sets for Lanthanides and Actinides up to Lr
          o RI-J auxiliary basis sets (jbasen) for def2- basis sets H-Rn and def- basis sets for Lanthanides and Actinides
          o RI-JK auxiliary basis sets (jkbasen) for all triple and quadruple zeta valence basis sets, including the Lanthanides and Actinides
          o New auxiliary basis sets for RI-MP2 and RI-CC2 (cbasen) for:
                + def2-QZVPP for Rb-Rn (without Lanthanides)
                + def2-SVP, def2-TZVP, def2-TZVPP for H-Rn (without Lanthanides)
                + (aug-)cc-pVXZ-PP and (aug-)cc-pwCVXZ-PP with X=D,T,Q,5 for Cu, Ag, Au and Zn, Cd and Hg
          o Possibility to use auxiliary basis sets up to l functions

      DFT quadrature:
          o New grids for Lanthanide and Actinides up to Lr
          o Grid optimization: no 'unoptimized grid' for DFT any more
          o DFT grids extended for diffuse cases
          o Fixed numerical problems with quadrature