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Scalar Relativistic calcs: Douglas-Kroll-Hess (Read 6901 times)
Gerrit-Jan Linker
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Scalar Relativistic calcs: Douglas-Kroll-Hess
30.12.11 at 23:36:09
 
Scalar Relativistic calculations: Douglas-Kroll-Hess
 
The Douglas-Kroll transformation gives a two-component formalism with an effective Hamiltonian, containing spin-dependent and spin-independent terms.
 
Hess worked out a practical formulation in terms of matrix algebra.
 
Averaging over spin gives a spin-independent ’scalar’ Hamiltonian.
 
Technically, this just amount to changing the interactions by changing the one- and maybe two-electron integrals.
 
This can be done for effective core potentials by parametrizing to represent the scalar relativistic effects. It can also be done by including in the integral generator the procedure for changing the interactions
 
See also:
Scalar Relativity
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1325284119/0#0
N. Douglas and N. M. Kroll. Ann.Phys., 82:89, 1974
B.A. Hess. Phys.Rev. A, 33:3742, 1986
 
 
Source:
http://www.molcas.org/wsh/lectures.bojnice/Lec06.pdf
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« Last Edit: 30.12.11 at 23:53:22 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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Gerrit-Jan Linker
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Posts: 75
Scalar relativistic effects
Reply #1 - 31.12.11 at 13:04:50
 
Scalar relativistic effects
 
The effect of including scalar relativistic effects is investigated using HF theory and using the ANO-RCC basisset.
 
The electron density was calculated for H2Se, both with and without relativistic effects (the DKH transformation can be switched off). Red is the area where electron density is removed. Green is the area where it is added.
 
Electron density becomes compacter around the atoms. Additional electron density forms at the lone pair side of Se.
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« Last Edit: 31.12.11 at 13:28:40 by Gerrit-Jan Linker »  

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Gerrit-Jan Linker
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