From owner-nwchem-users@emsl.pnl.gov Thu Dec 1 06:32:50 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id jB1EWoWH003583 for ; Thu, 1 Dec 2005 06:32:50 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id jB1EWoVG003582 for nwchem-users-outgoing-0915; Thu, 1 Dec 2005 06:32:50 -0800 (PST) Date: Thu, 01 Dec 2005 09:30:39 -0500 From: So Hirata Subject: RE: [NWCHEM] TDDFT: add more states? In-reply-to: To: nwchem-users@emsl.pnl.gov Message-id: <200512011430.jB1EUMfd015817@zwart.qtp.ufl.edu> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Mailer: Microsoft Office Outlook, Build 11.0.5510 Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Thread-Index: AcX1159XoZYKeg/CQmueY0/Vwb+O/wAqwYGw X-Scanned-By: MIMEDefang 2.54 on 128.227.192.29 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Dr Schultz: The compiled version does not have that capability, but the source code contains lines of an implementation, which are however commented out. If you like, you can uncomment-out those lines with capital C in the first column and recompile (testing will be necessary). Your previous jobs cannot benefit from the change because converged TDDFT vectors were not dumped in the correct format. The reason why we did not compile this capability in the released version was that it was not found effective in our tests. Sincerely yours, So Hirata Quantum Theory Project, University of Florida P.O.Box 118435 Gainesville, FL 32611-8435 Tel (352) 392-6976; Fax (352) 392-8722 http://www.qtp.ufl.edu/~hirata > -----Original Message----- > From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem- > developers@emsl.pnl.gov] On Behalf Of Nate Schultz > Sent: Wednesday, November 30, 2005 12:37 PM > To: nwchem-users@emsl.pnl.gov > Subject: [NWCHEM] TDDFT: add more states? > > > Greetings, > > I recently completed a very large TDDFT calculation with NWChem, but I > unfortunately underestimated the number of roots needed. Is there a way > to read the converged states off the database file as a guess and add > additional states. I know you can do this in Gaussian03, but I could not > find a similiar option in the TDDFT section of the NWChem manual. > > Thank you for your time, > Nate