[molpro-user] ECP and Relativistic corrections.

Wang Mingwei mingwei at hpsv.pku.edu.cn
Wed Oct 26 13:01:37 BST 2005

Hello everyone,

>From the molpro manual that, for all-electron calculations the prefered way  
to take into account scalar relativistic effects is to use the Douglas-Kroll 

Now for the calculation of Ti what is the consequences of using ECP(10MDF or 
10MHF) while D-K-H is activated at the same time? Is it incorrect?

Next, is it better to use 10MHF than 10MDF in the calculation of Ti for the 
discussion relativistic effects? Because in the file for molpro basis 
library,there is one sentence‘For light atoms, or for the discussion of 
relativistic effects, the corresponding SHF, MHF pseudopotentials may be 
useful.' HF represents Hartree-Fock while DF for relativistic. What does this 

Any reply will be appreciated. 

Mingwei Wang
College of Chemistry and Molecular Engineering
Peking University
Beijing, P. R. China
mingwei at hpsv.pku.edu.cn

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