TURBOMOLE functionality

Von Amim M, Ahlrichs R (1998) Performance of Parallel TURBOMOLE for Density Functional Calculations. J Comput Chem 19(15) 1746—1757. 

Ahlrichs R, von Arnim M (1995) TURBOMOLE, parallel implementation of SCF, density functional, and chemical shift modules. In dementi E, Corongiu G (eds) Methods and techniques in computational chemistry. STEF, Cagliary Eichkorn K, Treutler O, Ohm H, Haser M, Ahlrichs R (1995) Chem Phys Lett 242 652 Becke AD (1988) Phys Rev A 38 3098 Perdew JP (1986) Phys Rev B 33 8822 Garrou PE (1985) Chem Rev 85 171 and references cited therein... 

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). 

It does not seem practical to use bond-centered fitting functions in chemical dynamics calculations in which bonds are being broken and reformed. Thus our fitting functions are uncontracted and scaled from the 6-311G orbital sets in the s manifold. The atomic L > 0 fitting functions are unsealed and contracted exactly as optimized for Turbomole calculations [14] except that the silicon basis is uncontracted. The calculations are performed in Cs symmetry. 

Local density functional (LDF) quantum mechanical calculations for materials science. Turbomole for Hartree-Fock and MP2 ab initio calculations. Silicon Graphics and IBM workstation versions. 

Local density functional (LDF) quantum mechanical calculations for materials science. deMon for density functional calculations. Turbomole for Hartree-Fock and MP2 ab initio calculations. ZINDO for extended Fliickel, PPP, CNDO, and INDO semiempirical molecular orbital calculations and prediction of electronic spectra. Plane Wave for band structures of semiconductors. ESOCS for electronic structure of solids. Silicon Graphics and IBM workstation versions. 

The most common quantum chemical programs—Gaussian (8), GAMESS (9), Turbomole (10), CADPAC (11), ACES II (12), MOLPRO (13), MOLCAS (14), and the newly developed TITAN (15)—are able to run pseudopotential calculations. Please note that CADPAC and MOLCAS can only use so-called ab initio model potentials (AIMPs) in pseudopotential calculations. Such AIMP differ from ECPs in the way that the valence orbitals of the former retain the correct nodal structure, while the lowest-lying valence orbital of an ECP is a nodeless function. Experience has shown that AIMPs do not give better results than ECPs, although the latter do not have the correct nodal behavior of the valence orbitals... 

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,... 

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