TURBOMOLE program system

The stnictures of the isomeric zwitterions 6a and 6b and five different structures of the anion 7 were studied by quantum-chemical methods. For this purpose, geometry optimizations at the SCF level with an optimized SVP basis set [23] were performed using the TURBOMOLE program system [24], Generally, the results of the computational studies were in good agreement with the experimentally established data. 

Ahlrichs R, Bar M, Haser M, Horn H, Kolmel C (1989) Electronic structure calculations on workstation computers The program system turbomole. Chem Phys Lett 162 165-169... 

Electronic Structure Calculations on Workstation Computers The Program System TURBOMOLE. 

Electronic Structure Calculations on Workstation Computers the Program System TURBOMOLE, R. Ahlrichs, M. Bar, M. Haser, H. Horn and Ch. Kalmel, Chem. Phys. Letters, 1989, 162, 165... 

Erisch MJ et al (2009) GAUSSIAN 09 (Revision A.02). Gaussian Inc, Wallingford Ahlrichs R, Bar M, Haser M, Horn H, Kolmel C (1989) Electronic structure calculations on workstation computers the program system TURBOMOLE. Chem Phys Lett 162 165-169 Ditto M, Brunner H, Lippitsch ME (1991) Picosecond spectroscopy of dihydro bdiverdin. Chem Phys Lett 185 61-64... 

R. Ahlrichs, M. Bar, M. Haser, H. Horn, C. Koknel, Electronic structure calculations on workstation computers The program system Turbomole, Chem. Phys. Lett. 162 (1989) 165 M. Haser, R. Ahlrichs, Improvements on the direct SCF method, J. Comput. Chem. 10 (1989) 104 O. Treutler, R. Ahlrichs, J. Chem. Phys. 102 (1995) 346 R. Bauernschmitt, R. Ahlrichs, Treatment of Electronic Excitations within the Adiabatic Approximation of Time Dependent Density Functional Theory, Chem. Phys. Lett. 256 (1996) 454 S. Grimme, F. Furche, R. Ahlrichs, An improved method for density functional calculations of the frequency-dependent optical rotation, Chem. Phys. Lett. 361 (2002) 321 F. Furche,... 

Horn, H., and Koelmel, C. (1989) Electronic stmcture calculations on workstation computers the program system TURBOMOLE. Chem. Phys. Lett., 162 (3), 165-169. 

Neese F. 2012. The ORCA program system. WIREs Comput Moi Sci 2,73—78. a) Furche F, Ahlrichs R, Hattig C, Klopper W, Sierka M, and Weigend F. 2013. Turbomole. WIRES Comput. Mol. Sci. 4, 91-100 b)TURBOMOLE Version 6.5, TURBOMOLE GmbH 2013. TURBOMOLE is a development of University of Karlsruhe and Forschungszentrum Karlsruhe 1989-2007, TURBOMOLE GmbH since 2007. 

All electron calculations were carried out with the DFT program suite Turbomole (152,153). The clusters were treated as open-shell systems in the unrestricted Kohn-Sham framework. For the calculations we used the Becke-Perdew exchange-correlation functional dubbed BP86 (154,155) and the hybrid B3LYP functional (156,157). For BP86 we invoked the resolution-of-the-iden-tity (RI) approximation as implemented in Turbomole. For all atoms included in our models we employed Ahlrichs valence triple-C TZVP basis set with polarization functions on all atoms (158). If not noted otherwise, initial guess orbitals were obtained by extended Hiickel theory. Local spin analyses were performed with our local Turbomole version, where either Lowdin (131) or Mulliken (132) pseudo-projection operators were employed. Broken-symmetry determinants were obtained with our restrained optimization tool (136). Pictures of molecular structures were created with Pymol (159). 

However, the BSSE problem is still not entirely solved. As going to larger basis sets is prohibited for large systems, we adopt the modifled DFT-D3(BJ) parameters shown in Table 6.2, which were determined by us according to the procedure by Grimme et al. [16] these calculations were carried out with the Turbomole 6.1 program package [107-109]. 

The two-center ERIs that enter the inequality [23] can be rapidly calculated. Application of the above estimate allows for elimination of large numbers of ERIs without sacrificing the accuracy of electronic properties. The estimate [23] is incorporated in the TURBOMOLE system of programs . 

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