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Nestl M.,TU Munich | Klamroth T.,Institute For Theoretische Chemie | Saalfrank P.,Institute For Theoretische Chemie
Zeitschrift fur Physikalische Chemie | Year: 2010

This paper gives an overview of the theory and some selected applications of the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) method. This method can be seen as an explicitly time-dependent version of the Complete Active Space Self-Consistent Field (CASSCF) method of standard quantum chemistry. Strengths and shortcomings are discussed, and some comparisons with other methods of correlated electron dynamics are given. © by Oldenbourg Wissenschaftsverlag. Source


Goll E.,Institute For Theoretische Chemie | Werner H.-J.,Institute For Theoretische Chemie | Stoll H.,Institute For Theoretische Chemie
Zeitschrift fur Physikalische Chemie | Year: 2010

A review is given on recent work with range-separated hybrid density-functional approaches, using accurate wavefunction-based ab initio methods for the treatment of the long-range inter-electronic interaction. It is shown that in many cases results can be improved with respect to the borderline methods, since the hybrid approach is less basis-set dependent than in the pure ab initio case, and deficiencies of pure DFT for weak interactions are efficiently removed. However, there is still need for improvement of currently available short-range density functionals. © by Oldenbourg Wissenschaftsverlag, München. Source


Friedrich J.,Institute For Theoretische Chemie | Hanrath M.,Institute For Theoretische Chemie | Dolg M.,Institute For Theoretische Chemie
Zeitschrift fur Physikalische Chemie | Year: 2010

The applicability and performance of a fully automated implementation of the incremental scheme for the evaluation of correlation contributions in wavefunction-based quantum chemical calculations on large molecules is briefly reviewed and a typical example from organic chemistry is discussed in more detail. The accuracy of relative energies is analyzed for various water hexamers at the CCSD(T)/aug-cc-pVDZ level. Furthermore the accuracy of the potential energy surface of octane is analyzed at the CCSD level of theory. Finally, CCSD(T)/aug-cc-pVTZ calculations with 1656 basis functions in C 1 symmetry are reported for (H 2O) 18, where a full calculation is infeasible within reasonable time. © by Oldenbourg Wissenschaftsverlag. Source

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