Publications

Michael Neff, and Guntram Rauhut. Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates. Spectrochim. Acta - Part A Mol. Biomol. Spectrosc., (119):100–106, February 2014. [PUMA: chemie ion,Normal from:alexanderdenzel coordinates,Tunneling rauhut Ammonia,Hydronium splittings,VCI calculations theoretische stuttgart theochem] URL

V. M. Rodriguez-Betancourtt, V. M. Quezada-Navarro, M. Neff, and G. Rauhut. Anharmonic frequencies of ［F, C, N, X］ isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations. Chem. Phys., (387)1-3:1–4, August 2011. [PUMA: configuration theoretische stuttgart calculations,FNCO coupled-cluster chemie isomers,Vibrational from:alexanderdenzel frequencies,Explicitly rauhut calculations Anharmonic interaction theochem] URL

Guntram Rauhut, Peter Pulay, and Hans Joachim Werner. Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations. J. Comput. Chem., (19)11:1241–1254, August 1998. [PUMA: chemie from:alexanderdenzel transformation,Low-order rauhut calculations theoretische stuttgart Integral Møller-Plesset theochem scaling,Second-order] URL