From chemistry-request ^%at%^ ccl.net Sat May 31 08:25:10 2003 Received: from mail-b.bcc.ac.uk (mail-b.bcc.ac.uk [144.82.100.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4VCP9gC015268 for ; Sat, 31 May 2003 08:25:09 -0400 Received: from socrates-a.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (Mailer) with ESMTP; Sat, 31 May 2003 13:24:58 +0100 Received: (from uccatvm ^at^ localhost) by socrates-a.ucl.ac.uk (8.11.7+Sun/8.9.3) id h4VCOvG18404; Sat, 31 May 2003 13:24:57 +0100 (BST) Message-Id: <200305311224.h4VCOvG18404~at~socrates-a.ucl.ac.uk> Subject: CCL: charge densities To: chemistry~at~ccl.net (CCL) Date: Sat, 31 May 2003 13:24:57 +0100 (BST) Cc: T.vanMourik~at~ucl.ac.uk (Tanja van Mourik) From: Tanja van Mourik X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCL'ers, I would like to compute highly accurate charge densities for atoms. Gaussian can calculate densities (for population and other analysis procedures), but if I understand the manual correctly, this can only be done for MP2, MP3, MP4(SDQ), QCISD, CCD, CCSD, CID and CISD and SAC-CI methods. I would like to have densities for methods that include triple excitations, like CCSD(T). As far as I am aware, Molpro and NWChem also do not calculate densities for highly correlated methods. Is there a theoretical reason why these programs do not compute densities for, say, CCSD(T) or CCSDT? Would it be at all possible? And if so, does anybody know a program that can compute charge densities for highly correlated methods? Thanks a lot, Tanja -- ===================================================================== Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: T.vanMourik~at~ucl.ac.uk London WC1H 0AJ, UK home: tanja_van_mourik~at~btopenworld.com http://www.chem.ucl.ac.uk/people/vanmourik/index.html =====================================================================