From owner-nwchem-users@emsl.pnl.gov Wed May 16 11:44:43 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 l4GIiffv008928 for ; Wed, 16 May 2007 11:44:42 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l4GIifGd008927 for nwchem-users-outgoing-0915; Wed, 16 May 2007 11:44:41 -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: 4.7 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAJDtSkap7V0Zk2dsb2JhbACQCAEBAQEHCAYHBh4 X-IronPort-AV: i="4.14,544,1170662400"; d="scan'208"; a="31831848:sNHT18935483" Mime-Version: 1.0 (Apple Message framework v752.2) Content-Transfer-Encoding: 7bit Message-Id: Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed To: nwchem-users@emsl.pnl.gov From: James Rustad Subject: [NWCHEM] MP2 calculations Date: Wed, 16 May 2007 11:44:59 -0700 X-Mailer: Apple Mail (2.752.2) X-Virus-Scanned: by amavisd-new at geology.ucdavis.edu Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear NWChem Community I am trying to use the MP2 module in NWChem 4.7 to reproduce calculations in Alexeev et al Int. J. Q. Chem. 102, 775 (2005) for the vibrational frequencies of HCO_3^- with MP2/aug-cc-pVTZ. ----------------------------- Title "hco3mp2cvtz2" start hco3mp2cvtz2 scratch_dir /var/tmp/rustad/ permanent_dir /home/rustad/HCO3_CCSD/perm echo basis "ao basis" cartesian print H library "aug-cc-pVTZ" O library "aug-cc-pVTZ" C library "aug-cc-pVTZ" end geometry noautosym C 0.08179907 0.14583250 0.00000000 O -0.43710204 1.26343762 0.00000000 O 1.27098070 -0.23714175 0.00000000 O -0.86584220 -0.93514187 0.00000000 H -0.27552258 -1.69624850 0.00000000 end charge -1 driver tight maxiter 501 end task mp2 optimize task mp2 frequencies -------------------------- my final structure (numbers from Alexeev et al in parentheses) 1 Stretch 1 2 1.23219 0.00000 (1.239) 2 Stretch 1 3 1.24933 0.00000 (1.255) 3 Stretch 1 4 1.43754 0.00000 (1.444) 4 Stretch 4 5 0.96320 0.00000 (0.965) 5 Bend 1 4 5 100.96302 0.00000 (100.9) 6 Bend 2 1 3 132.75640 0.00000 7 Bend 2 1 4 113.85511 0.00000 (113.9) 8 Bend 3 1 4 113.38850 0.00000 (113.5) 9 Torsion 2 1 4 5 180.00000 0.00000 (180.0) 10 Torsion 3 1 4 5 0.00000 0.00000 (0.0) the frequencies are of course a bit off as well When I try it with the PQS code I get the numbers from Alexeev et al exactly and the frequencies to within 2 cm-1 Is this possibly an issue with optimization threshold? Thanks for any advice. Jim Rustad