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

2016 ◽  
Vol 12 (5) ◽  
pp. 2181-2190 ◽  
Author(s):  
Yuya Nakajima ◽  
Junji Seino ◽  
Hiromi Nakai
Keyword(s):  
Unitary Transformation ◽  
Infinite Order ◽  
Hartree Fock ◽  
Energy Gradient ◽  
Local Unitary Transformation

scholarly journals Analytic energy gradient for the projected Hartree–Fock method

2014 ◽  
Vol 140 (20) ◽  
pp. 204101 ◽  
Author(s):  
Roman Schutski ◽  
Carlos A. Jiménez-Hoyos ◽  
Gustavo E. Scuseria
Keyword(s):  
Hartree Fock ◽  
Energy Gradient

scholarly journals Analytic energy gradient of projected Hartree–Fock within projection after variation

2017 ◽  
Vol 146 (10) ◽  
pp. 104106 ◽  
Author(s):  
Motoyuki Uejima ◽  
Seiichiro Ten-no
Keyword(s):  
Hartree Fock ◽  
Energy Gradient
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