Subject: how to determine the start orbital order of La?

From: Denny <[email-masked]>
Date: Thu, 6 Sep 2001 13:3:54 +0800

Dear all,

I want to calculate the diatomic molecule LaH. Using B3LYP method 
of DFT, total enery is much higher than the sum of two atoms: 
E(La)(2D state)+E(H)(1S state) for large nuclei separation. Does 
this means the correlation energy get by B3LYP is not large as 
what it should be?

When I calculate with MCSCF method with g98 for linux, because of 
heavy energy level mixing, I can't get the converged energy with 
the default initial orbital guess or exchange orbit 6 and 10. Can 
some one give me some suggestions about the beginning orbital 
order?

Thanks very much for your kind suggestions!

**************************
*  Denny Chen		 *
*  Astrophysics Center,  *
*  Tsinghua University	 *
*  8610-62792126(THAC)	 *
*  8610-68286443(IHEP)	 *
**************************
Email: [email-masked]