[Wien] CORE electrons leaking out in file.outputst

[翠玉 耿]

Thanks

Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:If you choose it during initialization, the other input files will automatically contain the correct energy. The separation energy is in the last line of case.in1 and in the second line of case.in2.

Kevin.
PS Don't change this in the middle of a SCF-calculation !

-----Oorspronkelijk bericht----- 
Van: ç¿ çŽ‰ è€?[mailto:cygeng77 at yahoo.com.cn] 
Verzonden: vr 10/17/2003 4:50 
Aan: wien at zeus.theochem.tuwien.ac.at 
CC: 
Onderwerp: RE: [Wien] CORE electrons leaking out in file.outputst




Dear Kevin:

you are right. When I set a core separation energy of -8.5 Ry for lstart, there is not leakage any more. Thanks for your help. but I have no experience dealing with calculation with this core separation energy, can you give me any advice? I mean, if i select this energy, should I make any change for some parameters in input files(such as file.in1, file.in2). Thanks again.

best regards

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