338 Database entries


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OS: Linux, Mac, ...

License: Freeware, Registration

Methods: HF, DFT, MCSCF, CC

Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.


First- and second-order methods for geometry optimizations
Robust second-order methods for locating transition states
Constrained geometry optimizations; bonds, angles and dihedral angles can be fixed during optimizations
General numerical derivatives that automatically makes use of the highest order analytical derivative available
HF and DFT code direct and parallel using replication of Fock matrices using either MPI or PVM3 for message passing
Effective core-potentials (ECPs)