Jürgen Gauss - Selected Publications#

1) Effects of Electron Correlation in the Calculation of Nuclear Magnetic Resonance Chemical Shifts, J. Gauss, J. Chem. Phys. 99, 3629–3643 (1993).

Significance: GIAO-MP2 scheme for the accurate calculation of NMR chemical shifts with electron correlation included has been used later in the interplay of theory and experiment to assign NMR spectra of boranes, carboranes, and carbocations, etc. The scheme has been later combined with integral-direct schemes and/or Cholesky decomposition in order to enable treatment of larger systems such as, for example, fullerenes.

2) Perturbative Treatment of Triple Excitations in Coupled-Cluster Calculations of Nuclear Magnetic Shielding Constants, J. Gauss and J.F. Stanton, J. Chem. Phys. 104, 2574–2583 (1996).

Significance: this is the first implementation of analytic second derivatives at the CCSD(T) level for highly accurate computations of NMR chemical shifts; crucial for difficult cases and for the determination of absolute shielding (scales). The work has been later extended to arbitrary secnd derivatives thus enabling the calculation of vibrational frequencies, polarizabilities, magnetizabilities, etc.

3) HEAT: High Accuracy Extrapolated Ab initio Thermochemistry, A. Tajti, P.G. Szalay, A.G. Császár, M. Kállay, J. Gauss, E.F. Valeev, B.A. Flowers, J. Vazquez and J.F. Stanton, J. Chem. Phys. 121, 11599–11613 (2004).

Significance: this work introduced a composite scheme for the highly accurate calculation (with sub KJ/mol accuracy) of thermochemical energies. It is used broadly by the thermochemistry/kinetics community.

4) Coupled-Cluster Methods including Non-Iterative Corrections for Quadruple Excitations, Y.J. Bomble, J.F. Stanton, M. Kállay and J. Gauss, J. Chem. Phys. 123, 054101-1–8 (2005).

Significance: an approximate scheme (i.e., CCSDT(Q)) for the treatment of quadruple excitations (similar to CCSD(T) in case of triples) has been designed that is significantly cheaper than the full treatment at the coupled-cluster singles, doubles, triples., quadruples (CCSDTQ) level.

5) Quantum-Chemical Calculation of Spectroscopic Parameters for Rotational Spectroscopy, C. Puzzarini, J.F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 29, 273–367 (2010).

Significance: this review summarizes the state-of-the art in quantum-chemical calculations supporting experimental investigations in the field of rotational spectroscopy based on corresponding methodological developments of the authors.

6) Cyclic SiS2 – a New Perspective on the Walsh Rules, L.A. Mück, V. Lattanzi, S. Thorwirth, M.C. McCarthy and J. Gauss, Angew. Chem. Int. Ed. Engl. 51, 3695–3968 (2012).

Significance: experiments have been initiated and guided by theory: based on theoretical prediction of existence, structure and spectra, cyclic SiS2 has been detected using rotational spectroscopy.

7) The Grignard Reaction - Unraveling a Chemical Puzzle, R.M. Peltzer, J. Gauss, O. Eisenstein, and M. Cascella, J. Am. Chem. Soc. 142, 2984–2994 (2020).

Significance: theoretical modeling provides for the first time insights into the mechanism(s) of the Grignard reaction; the article is one of the most read in J. Am. Chem. Soc with currently more than 83,000 reads.

8) Coupled-Cluster Techniques for Computational Chemistry: The CFOUR Program Package, D. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.-C. Jagau, P.G. Szalay, J. Gauss and J.F. Stanton, J. Chem. Phys. 152, 214108-1–34 (2020).

Significance: this paper describes the innovations in quantum chemistry that has been developed in the last 30 years and included in the often used program package CFOUR (more than 1000 licenses have been issued so far).

9) The Ground State Electronic Energy of Benzene, J.J. Eriksen, T.A. Anderson, J.E. Deustua, K. Ghanem, D. Hait, M.R. Hoffmann, S. Lee, D.S. Levine, I Magoulas, J. Shen, N.M. Tubman, K.B. Whaley, E. Xu,, Y. Yao, N. Zhang, A. Alavi, G.K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S.L. Ten-no, C.J. Umrigar and J. Gauss, J. Phys. Chem. Lett. 11, 8922–8929 (2020).

Significance: this blind-challenge study provides for the first time a reliable full configuration-interaction (FCI) energy for benzene and provides a comparison of the performance of various approximate FCI methods.

10) Cholesky Decomposition of Two-Electron Integrals in Quantum-Chemical Calculations with Perturbative or Finite Magnetic Fields Using Gauge-Including Atomic Orbitals, J. Gauss, S. Blaschke, S. Burger, T. Nottoli, F. Lipparini and S. Stopkowicz, Mol. Phys. 120, e2101562-1–10 (2023).

Significance: this paper describes how Cholesky decomposition (a popular method to speed up quantum-chemical calculations) can be used in the context of computations of NMR chemical shifts and calculations for molecules in finite magnetic fields.