M
Marco Häser
Researcher at Karlsruhe Institute of Technology
Publications - 30
Citations - 18231
Marco Häser is an academic researcher from Karlsruhe Institute of Technology. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 21, co-authored 30 publications receiving 17205 citations.
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Electronic structure calculations on workstation computers: the program system turbomole
TL;DR: TURBOMOLE as discussed by the authors is a program system for SCF that takes full advantage of all discrete point group symmetries and has only modest I/O and background storage requirements.
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Auxiliary basis sets to approximate Coulomb potentials
TL;DR: In this article, an approximate treatment of Coulomb operators based on the expansion of molecular electron densities in atom-centered auxiliary basis sets is proposed. But this approach is not suitable for all atoms and cannot be applied to all atoms.
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RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
TL;DR: In this article, a variational procedure is proposed and applied to optimize auxiliary bases for main group and transition metal atoms which are tested for more than 350 molecules and the RI approximation affects molecular MP2 energies by less than 60 μEh per atom and equilibrium distances by 0.2 pm.
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Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)
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RI-MP2: first derivatives and global consistency
Florian Weigend,Marco Häser +1 more
TL;DR: In this article, the RI-MP2 approach is applied to first derivatives of the MP2 correlation energy expression while the (restricted) Hartree-Fock reference is treated in the usual way.