Subject: Re: CCL:G:UHF v.s. ROHF

From: Wang Youliang <[email-masked]>
Date: Thu, 14 Dec 1995 08:53:31 -0500 (EST)

On Thu, 14 Dec 1995, JDA03546@niftyse wrote:

> (Large output part was snipped.)
> I posted this yesterday and have already received some replies. 
> I really appreciate those who responded!
> I'm sorry that I forgot to say an important thing. Since my purpose
> is to compare UHF and ROHF, the system has to be open shell. So the
> calculation was done in triplet state and both UHF and ROHF gave the 
> S**2 value exactly 2. I'll summarize the answers.
> Thank you.
> ** [email-masked]/Kazuo Teraishi <12/14 09:38> **
> 

Your problem is due to single-determinant wavefunction. You can simply
test the stability of wavefunction for UHF calculations by using
STABLE=OPT (or other options, see Gaussian Manual for details).

Good lucky

Y. Wang

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