Guntram Rauhut
0000-0003-0623-3254
11 papers found
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Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr)
Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes
Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory
Refined analysis of the X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan
Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes
A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems
Tensor decomposition in potential energy surface representations
Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions
Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches
Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation
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