From owner-nwchem-users@emsl.pnl.gov Tue Jun 3 11:17:59 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 m53IHwhE020792 for ; Tue, 3 Jun 2008 11:17:59 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m53IHwDg020791 for nwchem-users-outgoing-0915; Tue, 3 Jun 2008 11:17:58 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.27,585,1204531200"; d="scan'208";a="77316825" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Subject: RE: [NWCHEM] basis set problem Date: Tue, 3 Jun 2008 11:17:55 -0700 Message-ID: In-Reply-To: <2046.130.91.67.155.1212516312.squirrel@webmail2.unimore.it> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] basis set problem Thread-Index: AcjFpGAYjiyKXTMWR2u+cLLz1qvQcAAAT+xw References: <4956.130.91.67.155.1212514239.squirrel@webmail2.unimore.it> <2046.130.91.67.155.1212516312.squirrel@webmail2.unimore.it> From: "Govind, Niri" To: "AGOSTINO MIGLIORE" Cc: X-OriginalArrivalTime: 03 Jun 2008 18:17:55.0850 (UTC) FILETIME=[25253EA0:01C8C5A6] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Agostino, Here are the changes you need for the geometry and basis blocks. Also check the Basis sets (Section. 7) and Geometries (Section. 8)=20 sections in the user manual to see how bq's are defined. Best, -Niri xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx geometry dimer nocenter N -1.330000 4.518000 0.000000 C 0.000000 4.862000 0.000000 N 0.798000 3.830000 0.000000 C -0.056000 2.734000 0.000000 C 0.230000 1.346000 0.000000 O 1.333000 0.786000 0.000000 N -0.934000 0.583000 0.000000 C -2.210000 1.093000 0.000000 N -3.204000 0.193000 0.000000 N -2.490000 2.384000 0.000000 C -1.373000 3.144000 0.000000 H -2.113000 5.140000 0.000000 H 0.378000 5.874000 0.000000 H -0.877000 -0.415000 0.000000 H -4.156000 0.499000 0.000000 H -2.993000 -0.785000 0.000000 bqN -3.731000 2.873000 3.380000 bqC -2.858000 3.934000 3.380000 bqN -1.605000 3.567000 3.380000 bqC -1.653000 2.179000 3.380000 bqC -0.605000 1.224000 3.380000 bqO 0.617000 1.420000 3.380000 bqN -1.098000 -0.077000 3.380000 bqC -2.430000 -0.415000 3.380000 bqN -2.705000 -1.727000 3.380000 bqN -3.416000 0.465000 3.380000 bqC -2.959000 1.736000 3.380000 bqH -4.730000 2.916000 3.380000 bqH -3.148000 4.974000 3.380000 bqH -0.465000 -0.851000 3.380000 bqH -3.655000 -2.039000 3.380000 bqH -1.960000 -2.394000 3.380000 symmetry c1 end basis C library "TZVP (DFT Orbital)" N library "TZVP (DFT Orbital)" O library "TZVP (DFT Orbital)" H library "TZVP (DFT Orbital)" bqC library C "TZVP (DFT Orbital)" bqN library N "TZVP (DFT Orbital)" bqO library O "TZVP (DFT Orbital)" bqH library H "TZVP (DFT Orbital)" end xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -----Original Message----- From: AGOSTINO MIGLIORE [mailto:agostino.migliore@unimore.it]=20 Sent: Tuesday, June 03, 2008 11:05 AM To: Govind, Niri Subject: RE: [NWCHEM] basis set problem Hello Below I report the input file. The problem is clearly independent of the presence of dummy atoms. Thank you very much. Best Agostino scratch_dir /tmp/migliore/g1r_bq_tzvp-tmp/ start g1r_bq_tzvp memory 340 mb geometry dimer nocenter N -1.330000 4.518000 0.000000 C 0.000000 4.862000 0.000000 N 0.798000 3.830000 0.000000 C -0.056000 2.734000 0.000000 C 0.230000 1.346000 0.000000 O 1.333000 0.786000 0.000000 N -0.934000 0.583000 0.000000 C -2.210000 1.093000 0.000000 N -3.204000 0.193000 0.000000 N -2.490000 2.384000 0.000000 C -1.373000 3.144000 0.000000 H -2.113000 5.140000 0.000000 H 0.378000 5.874000 0.000000 H -0.877000 -0.415000 0.000000 H -4.156000 0.499000 0.000000 H -2.993000 -0.785000 0.000000 bN -3.731000 2.873000 3.380000 bC -2.858000 3.934000 3.380000 bN -1.605000 3.567000 3.380000 bC -1.653000 2.179000 3.380000 bC -0.605000 1.224000 3.380000 bO 0.617000 1.420000 3.380000 bN -1.098000 -0.077000 3.380000 bC -2.430000 -0.415000 3.380000 bN -2.705000 -1.727000 3.380000 bN -3.416000 0.465000 3.380000 bC -2.959000 1.736000 3.380000 bH -4.730000 2.916000 3.380000 bH -3.148000 4.974000 3.380000 bH -0.465000 -0.851000 3.380000 bH -3.655000 -2.039000 3.380000 bH -1.960000 -2.394000 3.380000 symmetry c1 end basis noprint =20 C library tzvp_dft_orbital N library tzvp_dft_orbital O library tzvp_dft_orbital H library tzvp_dft_orbital bqC library C tzvp_dft_orbital bqN library N tzvp_dft_orbital bqO library O tzvp_dft_orbital bqH library H tzvp_dft_orbital end set geometry dimer dft odft XC beckehandh iterations 900 vectors input atomic output g1r_bq_tzvp.movecs sym off adapt off direct noio mulliken print "mulliken ao" end task dft esp recalculate range 0.4 spacing 0.01 restrain hyperbolic end task esp > Hi Agostino, > > Can you send us your input file ? > > -Niri