From owner-chemistry@ccl.net Sat Jul 9 15:43:01 2011 From: "Close, David M. CLOSED+*+mail.etsu.edu" To: CCL Subject: CCL:G: PCM problem Message-Id: <-45053-110709154232-803-VWKuqX6h0j14HwZeBT0pzw#server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_9D6140C35ABD534F9C463F41FC3A9CC146521310etsums2etsuedu_" Date: Sat, 9 Jul 2011 19:42:22 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED|a|mail.etsu.edu] --_000_9D6140C35ABD534F9C463F41FC3A9CC146521310etsums2etsuedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable 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 f= ailed with the cryptic error message "Isph =3D 697 is engulfed by Jsph =3D 702 but Ae (697) is n= ot yet zero" What does this mean? And what keyword can be changed to overcome this probl= em. Thanks, Dave Close. --_000_9D6140C35ABD534F9C463F41FC3A9CC146521310etsums2etsuedu_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

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

&nbs= p;

       =          “Isph =3D 697 is eng= ulfed by Jsph =3D 702 but Ae (697) is not yet zero”

 

What does this = mean? And what keyword can be changed to overcome this problem.<= /p>

  Thanks, Dave Close.

= --_000_9D6140C35ABD534F9C463F41FC3A9CC146521310etsums2etsuedu_--