From chemistry-request@ccl.net Thu May 5 15:46:48 2005 Received: from cmbi2.cmbi.ru.nl (cmbi2.cmbi.ru.nl [131.174.88.32]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j45Jkggp003374 for ; Thu, 5 May 2005 15:46:43 -0400 Received: from cmbi6.cmbi.ru.nl (cmbi6.cmbi.ru.nl [131.174.88.36]) by cmbi2.cmbi.ru.nl (8.12.10/8.12.10) with ESMTP id j45IitwC007110 (version=TLSv1/SSLv3 cipher=DHE-RSA-AES256-SHA bits=256 verify=NO); Thu, 5 May 2005 20:44:55 +0200 Date: Thu, 5 May 2005 20:44:54 +0200 (CEST) From: Gijs Schaftenaar To: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= cc: CCL posting Subject: Re: CCL:Viewing diffuse orbitals In-Reply-To: <4278DD06.2090302|at|up.univ-mrs.fr> Message-ID: References: <4278DD06.2090302|at|up.univ-mrs.fr> MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="-1367137192-816883802-1115318694=:22020" X-CMBI-MailScanner-Information: Please contact the ISP for more information X-CMBI-MailScanner: Found to be clean X-CMBI-MailScanner-SpamCheck: not spam (whitelisted), SpamAssassin (score=-2.571, required 6, autolearn=not spam, AWL 0.03, BAYES_00 -2.60) X-MailScanner-From: schaft|at|cmbi.ru.nl X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. ---1367137192-816883802-1115318694=:22020 Content-Type: TEXT/PLAIN; charset=X-UNKNOWN; format=flowed Content-Transfer-Encoding: QUOTED-PRINTABLE Dear Nicolas Ferre, What i would do, is calculate the electron density on a 3D grid with a basis-set including the diffuse functions and a basis set without. Then look at the difference density between both. This is all possible with molden (see section Basisset Differ., buttons "Write Grid", "Read Grid" -> subtract). Best Regards, Gijs Schaftenaar Author of Molden +----------------------------+-----------------------------------+ Gijs Schaftenaar, Dr. | CMBI Email: schaft|at|cmbi.ru.nl | Radboud University of Nijmegen URL : http://www.cmbi.ru.nl/staff/schaft.html Tel. : +31 24 3653388 | Toernooiveld 1 Fax : +31 24 3652977 | 6525 ED Nijmegen, The Netherlands +----------------------------------------------------------------+ On Wed, 4 May 2005, [ISO-8859-1] Nicolas Ferr=E9 wrote: > Date: Wed, 04 May 2005 16:32:38 +0200 > From: "[ISO-8859-1] Nicolas Ferr=E9" > To: CCL posting > Subject: CCL:Viewing diffuse orbitals >=20 > Dear ccl, > > I am looking for an orbital viewer, with special interest on very diffuse= =20 > functions, actually Rydberg-type orbitals obtained from a molcas job. I j= ust=20 > tried molden, without luck. Maybe I am missing a trick with molden, but I= =20 > don't believe that there exists a zoom in molden's orbital mode. > > > --=20 > *********** Dr. Nicolas Ferre' *********** > Laboratoire de Chimie Theorique et de Modelisation Moleculaire > UMR 6517 - CNRS Universites Aix-Marseille Case 521 > Centre de Saint-Jerome 13397 - Marseille Cedex 20, France > Tel : (+33)4.91.28.27.33 Fax : (+33)4.91.28.87.58 > http://www.up.univ-mrs.fr/wsrep/ctheo/lctmm.html > *************************************************************** > > > -=3D This is automatically added to each message by the mailing script = =3D- > To send e-mail to subscribers of CCL put the string CCL: on your Subject:= =20 > line > and send your message to: CHEMISTRY|at|ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST@ccl.= net=20 > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs=20 > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page=20 > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > ---1367137192-816883802-1115318694=:22020--