Program title: MolSOC v0.1
Catalogue identifier: AERK_v1_0
Program summary URL:
Program obtainable from: CPC Program Library, Queen鈥檚 University, Belfast, N. Ireland
Licensing provisions: Standard CPC licence,
No. of lines in distributed program, including test data, etc.: 13333
No. of bytes in distributed program, including test data, etc.: 2301930
Distribution format: tar.gz
Programming language: Fortran 90.
Computer: All Linux based workstations.
Operating system: Linux.
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.