| Re: how to choose optimal basis set ( No.1 )|
- Date: 2007/04/04 07:20
- Name: T.Ozaki
By changing the cutoff radius and the number of basis functions systematically,
it is possible to see how the total energy and physical quantities change.
Though I am not so sure, Bi6.0-s2p3d2, Bi7.0-s2p3d2 or Bi8.0-s2p3d2 can be
a probable choice.
| Re: how to choose optimal basis set ( No.2 )|
- Date: 2007/04/04 10:03
- Name: Peter
Dear Dr. Ozaki,
Thank you for your hints.