From owner-nwchem-users@emsl.pnl.gov Thu Mar 8 01:01:01 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l28910dA011040 for ; Thu, 8 Mar 2007 01:01:01 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l2891049011039 for nwchem-users-outgoing-0915; Thu, 8 Mar 2007 01:01:00 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: Throttle X-Ironport-SBRS: 1.6 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CABRg70XBzAXSdGdsb2JhbACPLw X-IronPort-AV: i="4.14,264,1170662400"; d="scan'208"; a="14967944:sNHT17115329" Message-ID: <45EFD0D6.9050500@caspur.it> Date: Thu, 08 Mar 2007 10:01:10 +0100 From: Zazza Costantino User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.7.2) Gecko/20040906 X-Accept-Language: en-us, en MIME-Version: 1.0 To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] excited- to excited transition dipole moments X-Enigmail-Version: 0.86.0.0 X-Enigmail-Supports: pgp-inline, pgp-mime Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear NWchem-users, reading the documentation I have not been able to find any information about "excited- to excited state transition dipole moments" but only "ground- to excited states" . Could I calculate these terms (i.e., transition moments among electronic excited states) using the NWchem code??? I would like to use the corresponding output file in conjunction with a recently developed QM/MM methodology, whose peculiar feature is essentially the capability of merging , through the first principles of the quantum mechanics, the unperturbed electronic properties of a portion of a complex system with the classical molecular dynamics simulation of the surrounding environment (for example a dilute solution or a biological system like a globular protein...etc...etc) acting, step by step, as a perturbing field (see for example, PCCP zazza et. al. 2006, 8, 1385-1393). thanks a lot bye kosta -- Costantino Zazza CASPUR via dei Tizii 6b 00185 Roma mail to: costantino.zazza@caspur.it tel : 06-44486720