From owner-chemistry@ccl.net Fri Nov 19 06:49:00 2010
From: "Indu Kaul indu.kaul~~iiserpune.ac.in" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: convergence failure in NWChem
Message-Id: <-43181-101119062711-7792-3NFRUlseiyP5otACz449wQ::server.ccl.net>
X-Original-From: "Indu  Kaul" <indu.kaul]=[iiserpune.ac.in>
Date: Fri, 19 Nov 2010 06:27:09 -0500


Sent to CCL by: "Indu  Kaul" [indu.kaul]![iiserpune.ac.in]
i have ran the frequency calculation for indole-pyridine cluster in NWChem in m062x/aug-ccpvdz.It is error terminated displaying message "error associated with calculations not reaching convergence criteria".PLease sugegest me/correct  me to get it done efficiently.


From owner-chemistry@ccl.net Fri Nov 19 10:14:00 2010
From: "Youzhao Lan lyzhao:+:zjnu.cn" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: program for calculating the vibrational transition matrix element
Message-Id: <-43182-101119100821-8007-eDuMNNuoiR/2DOqXv2k/6Q]![server.ccl.net>
X-Original-From: "Youzhao  Lan" <lyzhao _ zjnu.cn>
Date: Fri, 19 Nov 2010 10:08:19 -0500


Sent to CCL by: "Youzhao  Lan" [lyzhao],[zjnu.cn]
Dear CCLers,
  Is there a quantum chemistry program for calculating the vibrational and rotational transition matrix element of a small molecule?

Best regards.

Lan