Re: occupation problem

From: DCC9000 <DCC9000_at_email.domain.hidden>
Date: Wed, 8 Jun 2005 08:27:14 -0400
X-Mailer: Microsoft Outlook Express 6.00.2800.1437

I faced the same problem of wrong occupation numbers when optimizing geometries with a convergence criterion of 10^-4.
I solved it by raising the convergence criterion to 10^-6. The computing time rises dramatically in some cases.
Best regards,
JS Gomez-Jeria
Received on 2005-06-08 14:27:05

This message: [ Message body ]
Next message: S.I.Gorelsky: "AOMix-CDA: analysis of charge transfer and polarization"
Previous message: PETIT-Laurence: "occupation problem"
In reply to: PETIT-Laurence: "occupation problem"

Mail actions: [ respond to this message ] [ mail a new topic ]
Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ]

This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET