DALTON

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Description

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

Availability

Freely available to users. Modules:

dalton/dalton-2020.0-gcc-8.3.0-pyepoey

Licence

The program is distributed under LGPL license.

Use

Initialize environment with command:

module add dalton/dalton-2020.0-gcc-8.3.0-pyepoey
dalton --help

Documentation

https://daltonprogram.org/documentation/

Program manager

meta@cesnet.cz

Homepage

https://daltonprogram.org/