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 !!!