This thread is locked.Only browsing is available.
Top Page > Browsing
is it possible for plus diffuse orbital ?
Date: 2006/10/11 06:56
Name: Liger Chen   <>

Dear Sir :

As well known, the d-orbitals is very expensive for calutating . but In lots case
we must plus them into basis , or the result would be terrible wrong .
So , is it possible , we insert a diffuse orbital , instead of d-orbital ?
for example . the Carbon ( 2s2p) , plus a 3s orbital into basis .
I know it is possible for siesta , does openmx ?

thanks you !!!

Page: [1]

Re: is it possible for plus diffuse orbital ? ( No.1 )
Date: 2006/10/12 23:01
Name: T.Ozaki


Extra basis functions with the same cutoff radius can be added.
For example, C4.5-s1p2 which means the minima basis (2s2p) plus 3p orbital,
while the different cutoff radius can not be used.



Page: [1]