how to choose optimal basis set

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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

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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

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

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