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- Gerald Baumgartner, Alexander A. Auer, +15 authors Alexander Sibiryakov
- Proceedings of the IEEE
- 2005

This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel… (More)

- Alexander A. Auer, Gerald Baumgartner, +15 authors Rodney J. Bartlett
- 2006

As both electronic structure methods and the computers on which they are run become increasingly complex, the task of producing robust, reliable, high-performance implementations of methods at a rapid pace becomes increasingly daunting. In this paper we present an overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both… (More)

- Michael E Harding, Thorsten Metzroth, Jürgen Gauss, Alexander A Auer
- Journal of chemical theory and computation
- 2008

In this paper we present a parallel adaptation of a highly efficient coupled-cluster algorithm for calculating coupled-cluster singles and doubles (CCSD) and coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations (CCSD(T)) energies, gradients, and, for the first time, analytic second derivatives. A minimal-effort… (More)

- Alexander Oehlke, Alexander A Auer, Katja Schreiter, Katja Hofmann, Franziska Riedel, Stefan Spange
- The Journal of organic chemistry
- 2009

The electrophilic substituent constant sigma(+) was derived from the relative rate constants of the solvolysis of substituted alpha-cumyl chlorides in an acetone/water solvent mixture in the original work by Brown and Okamoto (J. Am. Chem. Soc. 1958, 80, 4979). As an extension of this procedure, we were looking for methods to determine sigma(+) values in… (More)

- So Hirata, Peng-Dong Fan, Alexander A Auer, Marcel Nooijen, Piotr Piecuch
- The Journal of chemical physics
- 2004

Various approximations combining coupled-cluster (CC) and many-body perturbation theories have been derived and implemented into the parallel execution programs that take into account the spin, spatial (real Abelian), and permutation symmetries and that are applicable to closed- and open-shell molecules. The implemented models range from the CCSD(T),… (More)

- Alexander Oehlke, Alexander A Auer, +5 authors Stefan Spange
- The Journal of organic chemistry
- 2007

A series of stilbeneboronate pinacol cyclic esters, containing none to three nitro groups, have been synthesized by various olefination reactions and characterized by X-ray single-crystal structure analysis. A stilbeneboronate ester bearing electron-acceptor groups experiences transition to a push-pull pi-electron system upon complexation with one fluoride… (More)

- Udo Benedikt, Alexander A Auer, Frank Jensen
- The Journal of chemical physics
- 2008

A new hierarchy of augmented basis sets optimized for the calculation of molecular properties such as indirect spin-spin coupling constants is presented. Based on the Dunning hierarchy of cc-pVXZ (X = D, T, Q, and 5) basis sets augmentation functions with tight exponents have been optimized for coupled-cluster calculations of indirect spin-spin coupling… (More)

- Michael E Harding, Michael Lenhart, Alexander A Auer, Jürgen Gauss
- The Journal of chemical physics
- 2008

Benchmark calculations of (19)F nuclear magnetic shielding constants are presented for a set of 28 molecules. Near-quantitative accuracy (ca. 2 ppm deviation from experiment) is achieved if (1) electron correlation is adequately treated by employing the coupled-cluster singles and doubles (CCSD) model augmented by a perturbative correction for triple… (More)

- Udo Benedikt, Karl-Heinz Böhm, Alexander A Auer
- The Journal of chemical physics
- 2013

In a previous publication, we have discussed the usage of tensor decomposition in the canonical polyadic (CP) tensor format for electronic structure methods. There, we focused on two-electron integrals and second order Møller-Plesset perturbation theory (MP2). In this work, we discuss the CP format for Coupled Cluster (CC) theory and present a pilot… (More)

- Georgi L Stoychev, Alexander A Auer, Frank Neese
- Journal of chemical theory and computation
- 2017

A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use with the resolution of the identity (RI) approximation, starting from a given orbital basis set (OBS). The goal is to provide an accurate and universal solution for cases where no optimized ABSs are available. In this context, "universal" is understood as the ability of… (More)