Correction to: Journal of Molecular Modeling (2018) 24: 111

https://doi.org/10.1007/s00894-018-3647-2

The author regrets that in the published manuscript unfortunately he forgot to mention his other affiliation as “Department of Physics, West Bengal State University, Kolkata-700126, India” and to acknowledge the participation to the work of Dr. Molly De Raychaudhury, Department of Physics, West Bengal State University, Kolkata-700126, as she provided supervisorship and ideas to carry out this work. Henceforth, Dr. Molly De Raycaudhury will be the corresponding author of the manuscript now and onwards.

Details of the present corresponding author are given as follows.

Dr. Molly De Raychaudhury

Department of Physics

West Bengal State University

Kolata-700126, India

Email: molly@wbsu.ac.in

The author further regrets that he forgot to acknowledge with thanks Prof. O. K. Anderson, Max Plank Institute for Solid State Research, Stuttgart, for providing access to the TB-LMTO program.

The author would like to extend his most sincere apologies for any inconvenience that may have been caused.