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Manuscript Title: MolSOC: A Spin-Orbit Coupling Code
Authors: Sandro Giuseppe Chiodo, Monica Leopoldini
Program title: MolSOC v0.1
Catalogue identifier: AERK_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)676
Programming language: Fortran 90.
Computer: All Linux based workstations.
Operating system: Linux.
Keywords: MolSOC, Spin-Orbit Coupling, Density Functional Theory (DFT), Breit-Pauli operator, Reduced screened-nuclear charge operator.
Classification: 16.1.

External routines: Subset of BLAS and LAPACK routines (included in the distribution file).

Nature of problem:
An accurate description of the electronic structure of heavy many electron systems requires, very often, the inclusion of the spin-orbit coupling contributions.

Solution method:
Spin-Orbit matrix elements can be computed between optimized states at the density functional theory level using the full Breit-Pauli operator or a reduced screened nuclear-charge operator.

Running time:
It depends on the size of the chemical system, on the basis set used and on the computational method used. The tests included only take seconds or a few minutes to run.