Two-component ELF programs

The 2c-ELF programs are specifically designed for the ELF topological analysis from two-component quasirelativistic DFT calculations (SODFT) performed with a modified NWCHEM version. The programs are freely available upon request at:

Example obtained with the 2c-ELF formalism:

Spin-Orbit effect on the ELF topology of the At2 molecule (2D-view along the molecular axis). Color code: red for 1c-B3LYP/aug-cc-pVTZ-PP-2c and green for 2c-B3LYP/aug-cc-pVTZ-PP-2c.




Last updated on August, 2012.