The Dalton program is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF, or MC-srDFT reference wave function. Additions to the Dalton 2.0 release included density functional theory implemented fully up to quadratic response theory for closed-shell systems, as well as second deriva- tives for properties involving perturbation-dependent basis sets such a molecular Hessians, magnetizabilities and nuclear shieldings. Also available from later releases are the NEVPT2 approach (the n-electron valence second-order perturbation theory) for calculating accurate energetics of CASSCF or CAS-srDFT multireference-based systems including also dynamic electron correlation, a parallel large-scale multireference CI program based on the concept of Generalized Active Spaces, and highly accurate MP2-R12 methods are available for high- accuracy energetics of single-reference dominated closed-shell systems
Freely available to users. Modules:
The program is distributed under LGPL license.
Initialize environment with command:
module add dalton/dalton-2020.0-gcc-8.3.0-pyepoey dalton --help