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Institute for Advanced Simulation (IAS)

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The Dalton program system is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, DFT, MP2, coupled cluster, or MCSCF reference wave function. Additions to the Dalton 2.0 release include density functional theory implemented fully up to quadratic response theory for closed-shell systems, as well as second derivatives for properties involving perturbation-dependent basis sets such a molecular Hessians, magnetizabilities and nuclear shieldings. Also available is the NEVPT2 approach (the n-electron valence second-order perturbation theory) for calculating accurate energetics of multireference-based systems including also dynamic electron correlation, and highly accurate MP2-R12 methods are available for high-accuracy energetics of single-reference dominated closed-shell systems.


 Contact: Dr. Alexander Schnurpfeil