Subject: Re: CCL:CIS opt on G03 problem

From: Oriol Vendrell <oriol(at)Klingon.uab.es>
Date: Tue, 23 Nov 2004 20:35:22 +0100

Dear Martijn,

I found the same problem with g98 two or three years ago. After
looking unfruitfully for information on what Tx T could be and trying to fi=
nd and IOP
that would suppress such an annoyng behaviour I took the quick and dirty
way: I looked for the line of code inside the link 1014 which performs
the test and decides wether to terminate or not, I commented it out and
recompiled the link. It is fine to do it since you'll go to the
optimized structure, and close to the stationary point such a problem is
not encountered again, meaning that your results are fine.

Hope it helps,

Oriol

Oriol Vendrell Romagosa               e-mail: oriol(at)qf.uab.es
Unitat de Qu=EDmica F=EDsica              phone:  +34 93 581 28 14
Departament de Qu=EDmica                fax:    +34 93 581 29 20
Universitat Aut=F2noma de Barcelona     www:    http://www.qf.uab.es/oriol
08193 Bellaterra, Catalunya
Spain