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Implementation of analytical energy gradient of spin-dependent general Hartree-Fock method based on infinite-order Douglas–Kroll–Hess relativistic Hamiltonian with local unitary transformation
Nakajima, Yuya, Seino, Junji, Nakai, HiromiLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.5b00928
Date:
April, 2016
File:
PDF, 2.93 MB
english, 2016