From owner-nwchem-users@emsl.pnl.gov Fri Apr 25 16:06:11 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m3PN6AHk008135 for ; Fri, 25 Apr 2008 16:06:11 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m3PN6AUZ008134 for nwchem-users-outgoing-0915; Fri, 25 Apr 2008 16:06:10 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 5.0 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: ArsAAPIAEkjbdtgHlmdsb2JhbACRWwEBAQEJBQgYmjw X-IronPort-AV: E=Sophos;i="4.25,709,1199692800"; d="scan'208";a="74660500" X-FD: True X-ASJ-Track-ID: <20080425230606.49029.qmail@xmx02.admiral.ne.jp> X-ASJ-Auth-ID: auth X-ASJ-Arrival-IP: 69.248.233.55 X-ASJ-SPF-Info: auth X-ASJ-Received-SPF: pass (send with smtp authentication by eric%istcorp.jp@69.248.233.55) From: "Eric Yezdimer" To: Subject: [NWCHEM] Does the MO use 3p or 4p functions? Date: Fri, 25 Apr 2008 19:06:02 -0400 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Mailer: Microsoft Office Outlook, Build 11.0.5510 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.3198 Thread-Index: AcinKCviG/v4oExsT6O88cwAeQrpIg== X-Virus-Scanned: by ASJ VSCAN based on AMaViS perl-11-ASJ-ETHEL-04030800b-ML-SPEEDY58 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Does anyone know how to have NWChem display the "exact" basis functions used for each molecular orbital? The normal vector output display shows each molecular orbital of course and each MO is given as a linear combination of basis functions on the separate atoms. The output also gives the harmonics of each basis function (s, px, py, pz, etc) however it does not tell me if it is a 2px or a 3px function. There is only a Bfn. value, that I assume is an internal reference to the exact basis functions being used. I am trying to export the outputted MO's from NWChem to another program and the basis set I am using has both 3p and 4p functions available. How can I tell if NWChem used the 3p or 4p functions? Thanks, Eric Eric Yezdimer, Ph.D. Industrial Summit Technology Corporation Group Leader Medical & Bioscience Division Phone/Fax: (814) 867 - 3360 Web (US): http://www.istusa.com This email and its attachments, if any, are only for use by the intended recipient(s) and may contain information that is privileged, confidential and/or protected by intellectual property right under applicable law. If you are not the intended recipient, you are hereby notified that any use, disclosure, copying, or distribution of this communication, in whole or in part, is strictly prohibited. If you have received this communication in error, please notify the sender immediately by return email and delete this email from your system and destroy all copies of the original message and attachments thereof. I.S.T Corporation