Subject: Mn and Co complexes

From: "E.A.Moore (Elaine Moore)" <[email-masked]>
Date: 1 May 1997 10:08:10 +0100

Transition metal complexes are vey tricky. You can try
1) Altering the guess option
2) Putting damping on to converge and then feeding the resulting orbitals
back
in with the damping off
3) reordering the orbitals
ECP energies will be smaller because of the missing core electrons.
Elaine A. Moore
[email-masked]

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Michael

Der Kobold hat gesprochen
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Michael Nolan (nearly BSc.)		Dublin City University (quantum chem.)
41 Woodview				Chemistry + German Year 4
Lucan
Co. Dublin
Ireland / Republic of Ireland / ROI / Eire

Email: [email-masked]
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