Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory
Verma, Prakash, Derricotte, Wallace D., Evangelista, Francesco A.Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.5b00817
Date:
December, 2015
File:
PDF, 1.23 MB
english, 2015