From chemistry-request@www.ccl.net Wed Jan 13 11:01:53 1999 Received: from sg2.csrsrc.mi.cnr.it (sg2.csrsrc.mi.cnr.it [155.253.3.253]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA18057 Wed, 13 Jan 1999 11:01:36 -0500 (EST) Received: from localhost by sg2.csrsrc.mi.cnr.it via SMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for id RAA13130; Wed, 13 Jan 1999 17:05:14 -0800 Date: Wed, 13 Jan 1999 17:05:12 -0800 From: Alessandra Villa To: chemistry@www.ccl.net Subject: ab initio calculation: NMR shielding tensor Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, I wonder if someone have performed ab initio NMR shielding tensor calculations on paramagnetic compounds by means of GIAO or CSGT methods. Could you point me some paper concerning the argument? or could you write me your knowledge about the reliability of GIAO and CSGT NMR shielding tensor calculations on paramagnetic molecules? I will summary all the answers. Thank you Alessandra ******************************************************************************* Alessandra Villa ale@sg2.csrsrc.mi.cnr.it PhD-Student Dipartimento di Chimica Fisica ed Elettrochimica Universtita' degli Studi di Milano via Golgi 19 20133 Milano-Italy *******************************************************************************