From owner-chemistry@ccl.net Wed Nov  5 18:08:00 2008
From: "Victor M. Rosas-Garcia vrosas+*+fcq.uanl.mx" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: GAMESS: problem with G3 calc on calcium
Message-Id: <-38039-081105170503-29265-peijPlaOKHMmUHtwjNbSiw.@.server.ccl.net>
X-Original-From: "Victor M. Rosas-Garcia" <vrosas-$-fcq.uanl.mx>
Date: Wed, 5 Nov 2008 17:04:59 -0500


Sent to CCL by: "Victor M. Rosas-Garcia" [vrosas[]fcq.uanl.mx]
Hello everybody,

I tried to run a G3MP2 calculation on calcium carbonate (using GAMESS-US), and the job finished with the following error message:

NO SO COUPLING DATA FOR ATOM #6

where atom #6 is calcium.  I believe the "SO" refers to some spin-orbit constant that GAMESS is missing.  Are there any suggestions on how to fix this?

Thanx

Prof. Victor M. Rosas-Garcia
School of Chemical Sciences          tel: 52-81-8329-4010 ext. 6253
Autonomous University of Nuevo Leon  e-mail: vrosas##fcq.uanl.mx
San Nicolas de los Garza, NL
Mexico