Subject: Cu ab initio problems

From: Carl David <[email-masked]>
Date: Mon, 10 Apr 1995 11:24:41 -0400 (EDT)

We have been attempting to use GAMESS in some computations on Cu(II) complexes
and experiencing difficulties with convergence which has generated questions.
Can some person on the net help us out?
Here are the questions:
1)What is the significance of populating extra orbital functions on the metal
above the 3d for e.g., Cu?
2)Using TZV basis functions, how was the default convergence criterion set?
We are suffering from an unending oscillation at low DIIS error (3E-6)
and we are tempted to abort the calculation.
3)Is there a good general reference on ab initio methods for transition
metals?
Thanks for any help you can give us.
Sincerely
Carl David & Jeff Bocarsly