From owner-nwchem-users@emsl.pnl.gov Thu Aug 28 15:09:52 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m7SM9pQw022756 for ; Thu, 28 Aug 2008 15:09:52 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m7SM9pLp022755 for nwchem-users-outgoing-0915; Thu, 28 Aug 2008 15:09:51 -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: 5.4 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AqsGALW9tkhBNvasmmdsb2JhbACCNi6DUoJoiSIBAQEBAQgFCAcRqACBag X-IronPort-AV: E=Sophos;i="4.32,289,1217833200"; d="scan'208,217";a="57172647" Message-ID: Content-Type: multipart/alternative; boundary="_7dc0a5ec-2146-4509-9a3a-757e647a3c86_" X-Originating-IP: [128.54.217.103] From: Thomas Sadowski To: Subject: [NWCHEM] Band Gaop of a System Date: Thu, 28 Aug 2008 18:08:33 -0400 Importance: Normal MIME-Version: 1.0 X-OriginalArrivalTime: 28 Aug 2008 22:08:33.0896 (UTC) FILETIME=[9CC9FE80:01C9095A] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --_7dc0a5ec-2146-4509-9a3a-757e647a3c86_ Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Hello All=2C I am attempting to use NWChem to investigate the band gap of the system. I = was wondering if anyone would be willing to tell me how to determine this? = I checked the output based on some of the same calculations in the User's M= anual and did not see anything that would lead me to determine this. Thank you in advance Tom Sadowski _________________________________________________________________ Be the filmmaker you always wanted to be=97learn how to burn a DVD with Win= dows=AE. http://clk.atdmt.com/MRT/go/108588797/direct/01/= --_7dc0a5ec-2146-4509-9a3a-757e647a3c86_ Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable

Hello All=2C

I am attempting to use NWChem to investigate the band gap of the = system. I was wondering if anyone would be willing to tell me how to determ= ine this? I checked the output based on some of the same calculations in th= e User's Manual and did not see anything that would lead me to determine th= is.

Thank you in advance

Tom Sadowski

Be the filmmaker you always wanted to be=97learn how to burn a DVD wi= th Windows=AE. Make your smash hit = --_7dc0a5ec-2146-4509-9a3a-757e647a3c86_--