Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aerk_v1_0.tar.gz(2247 Kbytes)|
|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.|
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.
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.
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.
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