title: thermocalc - a poor man's approach to computational thermochemistry.
abstract: We present thermocalc, a Perl module to perform the automated calculation of atomization energies and heats of formation for lists of molecules. The methods used are based on density functional theory and second-order perturbation theory to ensure that data sets of medium sized to large molecules can be run at reasonable throughput rates. The quantum chemical calculations are performed using the program package TURBOMOLE in a three-step protocol. In a first step, a pre-optimization of the structure and a zero-point energy calculation are performed. As second step, a geometry optimization is being carried out, and the last step is a single point energy calculation. The level of theory used in the different steps can be modified by the user to allow for customized protocols. The performance of example protocols is investigated on different test sets of molecules. In the course of this work, a simple, but efficient one-parameter correction term based on the shared electron numbers has been developed, which reduces the error of calculated heats of formation significantly.
authors.affiliation: COSMOlogic GmbH & Co. KG, Burscheider Strasse 515, D-51381 Leverkusen, Germany. hellweg@cosmologic.de
authors.forename: Arnim
authors.initials: A
authors.lastname: Hellweg
authors.forename: Michael
authors.initials: M
authors.lastname: Diedenhofen
authors.forename: Uwe
authors.initials: U
authors.lastname: Huniar