Treatment of intershell correlation effects in ab initio calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms

1984 ◽  
Vol 80 (7) ◽  
pp. 3297-3310 ◽  
Author(s):  
Wolfgang Müller ◽  
Joachim Flesch ◽  
Wilfried Meyer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Correlation Effects ◽  
Core Polarization

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

Ab initio calculations of the properties of simple alkali and alkaline earth organometallics

1996 ◽  
Vol 364 (2-3) ◽  
pp. 107-119 ◽  
Author(s):  
Stephen C. Tyerman ◽  
Gary K. Corlett ◽  
Andrew M. Ellis ◽  
Tom A. Claxton
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Alkaline Earth
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