Ab Initio Hartree-Fock and Local Density Functional Calculations on Prototype Halogenated Porphyrins. Do Electrochemically Measured Substituent Effects Reflect Gas-Phase Trends?

1994 ◽  
Vol 98 (43) ◽  
pp. 11004-11006 ◽  
Author(s):  
Abhik Ghosh
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Substituent Effects ◽  
Hartree Fock ◽  
Local Density Functional

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

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