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1 Ergebnisse
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Implementation of Analytical Energy Gradient of Spin-Depend..:
Nakajima, Yuya
;
Seino, Junji
;
Nakai, Hiromi
Journal of Chemical Theory and Computation. 12 (2016) 5 - p. 2181-2190 , 2016
Link:
https://doi.org/10.1021/acs.jctc.5b00928
RT Journal T1 <Title>Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree–Fock Method Based on the Infinite-Order Douglas–Kroll–Hess Relativistic Hamiltonian with Local Unitary Transformation</Title> UL https://suche.suub.uni-bremen.de/peid=cr-10.1021_acs.jctc.5b00928&Exemplar=1&LAN=DE A1 Nakajima, Yuya A1 Seino, Junji A1 Nakai, Hiromi PB American Chemical Society (ACS) YR 2016 SN 1549-9618 SN 1549-9626 JF Journal of Chemical Theory and Computation VO 12 IS 5 SP 2181 OP 2190 LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.5b00928 DO https://doi.org/10.1021/acs.jctc.5b00928 SF ELIB - SuUB Bremen
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