From owner-nwchem-users@emsl.pnl.gov Wed Dec 20 08:38:25 2006 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 kBKGcO7P026866 for ; Wed, 20 Dec 2006 08:38:25 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kBKGcOME026865 for nwchem-users-outgoing-0915; Wed, 20 Dec 2006 08:38:24 -0800 (PST) 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: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAHv1iEWGSiZkh2dsb2JhbACNegEJDio X-IronPort-AV: i="4.12,193,1165219200"; d="scan'208"; a="10371492:sNHT16079917" From: "Vasiliy S. Znamenskiy" Subject: [NWCHEM] basis "cd basis"; * library "Ahlrichs Coulomb Fitting"; end To: nwchem-users@emsl.pnl.gov X-Mailer: CommuniGate Pro Web Mailer v.4.0.5 Date: Wed, 20 Dec 2006 11:38:13 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="windows-1251"; format="flowed" Content-Transfer-Encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk There is some advice in the Faqs: ___________ Which Coulomb fitting basis set should I use? We strongly recommend use of the Ahlrichs Auxilliary basis sets for fitting the Coulomb potentatial in DFT calculations. The following is an example of an in input file using this basis set. basis "cd basis" C library "Ahlrichs Coulomb Fitting" end _______________ But my attempts to use it give errors. Error message: ______________ rdinput: no ao basis 86 current input line : 21: task dft energy _______ There is my test initial file : _________ scratch_dir /scratch permanent_dir /home/vasily/TGOPO2 title "T_Ahl.nw" memory 2500 mb start T_Ahl.nw echo charge 0 geometry O -13.12687869 2.22094696 1.68641340 H -14.04904167 2.06985183 1.54796204 H -12.82079296 1.53766701 2.27226627 end basis "cd basis" * library "Ahlrichs Coulomb Fitting" end dft; end task dft energy ESP; END task esp _______ What is happened? Vasily