From owner-chemistry@ccl.net Fri Feb 13 04:27:00 2009
From: "xunlei ding dingxunlei::gmail.com" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL:G: G- How to retain the symmetry in a SCF calculation ?
Message-Id: <-38603-090213034153-31179-CGPFO8wZmGzeJLkDWbCDdg::server.ccl.net>
X-Original-From: xunlei ding <dingxunlei*o*gmail.com>
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Date: Fri, 13 Feb 2009 16:41:43 +0800
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Sent to CCL by: xunlei ding [dingxunlei.:.gmail.com]
Dear CCLers,

In the manual of G03, the key word "SCF= Symm" is discribed as below:
Retain all symmetry constraints: make the number of occupied orbitals
of each symmetry type (abelian irreducible representation) match that
of the initial
guess. Use this option to retain a specific state of the wavefunction
throughout the calculation. It is the default only for GVB
calculations.

But sometimes it doesn't work and the last state is different from the
initial state.

Could you give me more suggestions on how to retain the symmetry in a
SCF calculation?

Thanks!

Best regards,
Ding