From owner-chemistry@ccl.net Sun Aug 26 16:53:01 2018
From: "SOUMITRA MANNA mannas.973|gmail.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: relativistic and segmented basis set for Iodine
Message-Id: <-53443-180826164845-5480-JGbuXZfLuxqnP2lT2Y96hQ],[server.ccl.net>
X-Original-From: "SOUMITRA  MANNA" <mannas.973*gmail.com>
Date: Sun, 26 Aug 2018 16:48:44 -0400


Sent to CCL by: "SOUMITRA  MANNA" [mannas.973{}gmail.com]
Dear all,

I am doing some gradient and non-adiabatic coupling calculations for an iodine containing molecule, in Molpro. Molpro's default gradient program (CADPAC) supports only segmented basis. So I looked into the Turbomole basis library for the segmented def2-XVZP (X=T,Q) family of bases (with ECP). However they produce very poor results for the spin-orbit splitting which is very prominent in I. Can anyone please suggest me a basis set for Iodine which is segmented as well as good for spin-orbit calculation ?

Thanks in advance.

Best,

Soumitra Manna

Email- mannas.973---gmail.com