[Wien] Re: 4p energy so low and unaligned (hao)

[=?iso-2022-jp?B?GyRCMiZaXxsoQg==?=]

Dear Prof. Peter:

  Thank you so much. I still have something to confirm. During
initialization, I first used the default E-core value 6.0, but in outputst
there was warning that core state leaks out of sphere, so I had to decrease
the E-core value to get rid of this warning, but I check that in outputst
and 6.0 Ry is just between 3p and 3d. so is what I did right? If so does the
changed E-core value have any effects on other values such as eigenvalue and
energy gap.

 

 

Thank you very much

 

王　　昊

博士課程二年

東京大学工学部工学系研究科システム量子

岩田研究室

hao at qs.t.u-tokyo.ac.jp

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20051112/c735e6b2/attachment.html