From owner-chemistry@ccl.net Sun Jul 10 11:41:01 2011 From: "Tymofii Nikolaienko tim_mail^^^ukr.net" To: CCL Subject: CCL:G: PCM problem Message-Id: <-45054-110709170048-23366-Lxe+Zo4vUtScjk8dhjAMZg:+:server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Type: multipart/alternative; boundary="------------090406020006010807060406" Date: Sun, 10 Jul 2011 00:00:22 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail=ukr.net] This is a multi-part message in MIME format. --------------090406020006010807060406 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Have you tried to use opt=gdiis option ? 09.07.2011 22:42, Close, David M. CLOSED+*+mail.etsu.edu wrote: > > I have a problem with a PCM calculation in G03. I am trying to > optimized a molecule in solution. The optimization was near to > convergence and then failed with the cryptic error message > > "Isph = 697 is engulfed by Jsph = 702 but Ae (697) is > not yet zero" > > What does this mean? And what keyword can be changed to overcome this > problem. > > Thanks, Dave Close. > --------------090406020006010807060406 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Have you tried to use opt=gdiis option ?

09.07.2011 22:42, Close, David M. CLOSED+*+mail.etsu.edu wrote:

I have a problem with a PCM calculation in G03. I am trying to optimized a molecule in solution. The optimization was near to convergence and then failed with the cryptic error message

“Isph = 697 is engulfed by Jsph = 702 but Ae (697) is not yet zero”

What does this mean? And what keyword can be changed to overcome this problem.

Thanks, Dave Close.

--------------090406020006010807060406-- From owner-chemistry@ccl.net Sun Jul 10 16:17:01 2011 From: "Mikael Johansson mikael.johansson[*]iki.fi" To: CCL Subject: CCL: SCF - Algorithm Message-Id: <-45055-110710161342-18630-HMYhiRriFBKXP9rQVkV3UQ,server.ccl.net> X-Original-From: Mikael Johansson Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Sun, 10 Jul 2011 23:13:30 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson(!)iki.fi] Hello Jun and All, On Fri, 8 Jul 2011, Jun Zhang coolrainbow]-[yahoo.cn wrote: > Different algorithms (DIIS or not, Fermi or not) should converge to the > same result as long as your system is near the equillibrium geometry and > the convergency threshold is the same. Hmm, yes, it would be nice if they would. But with complex electronic structures, different SCF implementations can end up at different "converged" solutions. Like a potential energy surface of a geometrical arrangement of atoms, the electron density (the SCF solution) also contains local minima and saddle points, a problem often ignored. The following papers by Jansik et al. give some illustrative examples: http://dx.doi.org/10.1021/ct800562h http://dx.doi.org/10.1039/B901987A Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/