TURBOMOLE modules

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... 

The programs Gaussian, Q-Chem, Jaguar, ACES II, Turbomole, MOLPRO, CADPAC, and SPARTAN (Section 15.15) all contain KS DFT modules. Some programs that only do KS DF calculations are ADF (www.scm.com/), deMon (www. cerca.umontreal.ca/deMon/), DeFT (www.chem.uottawa.ca/DeFT.html), and Dgauss (www.oxmol.co.uk/prods/unichem/cap/Dgauss.html). 

The implementation of the CCSD(F12) model in Turbomole relies on the built-in MP2-F12 module [49, 50]. The general sketch of the algorithm is shown in Algorithm 1. 

Algorithm 1 General algorithm of the CCSD(F12) module in the Turbomole program. 

TURBOMOLE consists of a. series of independent modules and their use is facilitated by various tools, mainly UNIX shellscripts. All modules use the general input file control which provides the necessary information either directly (keywords with options) or indirectly as cross reference to the corresponding file. The latter feature is conveniently (and as default) used for the documentation of MO vectors, gradients, etc., which typically constitute extended data sets. 

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