scholarly journals Second-Order Perturbation Theory with Spin-Symmetry-Projected Hartree–Fock

2019 ◽  
Vol 15 (12) ◽  
pp. 6688-6702 ◽  
Author(s):  
Takashi Tsuchimochi ◽  
Seiichiro L. Ten-no
Keyword(s):  
Perturbation Theory ◽  
Spin Symmetry ◽  
Second Order ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Hartree Fock ◽  
Second Order Perturbation Theory

Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg,13C and17O)

2016 ◽  
Vol 18 (3) ◽  
pp. 1537-1550 ◽  
Author(s):  
Edison Flórez ◽  
Alejandro F. Maldonado ◽  
Gustavo A. Aucar ◽  
Jorge David ◽  
Albeiro Restrepo
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Water Molecules ◽  
Interaction Energies ◽  
Hartree Fock ◽  
Mp2 Calculations ◽  
Equilibrium Geometries ◽  
Second Order Perturbation Theory

Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH3Hg+) and up to three water molecules.

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