This thread is locked.Only browsing is available.
Top Page > Browsing
how to choose optimal basis set
Date: 2007/04/04 04:48
Name: Peter

Hello everyone,

According Database 2006, a minimal basis set for Bi should be Bi*.*-s1p2d1. I wonder what should be an optimal cutoff radius, and is s1p2d1 basis set enough to describe bismuth materials?

Peter
メンテ
Page: [1]

Re: how to choose optimal basis set ( No.1 )
Date: 2007/04/04 07:20
Name: T.Ozaki

Hi,

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.


Regards,

TO
メンテ
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.

Regards,
Peter
メンテ

Page: [1]