From owner-nwchem-users@emsl.pnl.gov Mon Dec 5 18:47:05 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 jB62l5WH024113 for ; Mon, 5 Dec 2005 18:47:05 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id jB62l5m7024112 for nwchem-users-outgoing-0915; Mon, 5 Dec 2005 18:47:05 -0800 (PST) Date: Mon, 05 Dec 2005 21:27:12 -0500 From: "William F. Polik" Subject: Re: [NWCHEM] task property In-reply-to: <000101c5f9f3$2a2b0a00$64050c0a@gn.nissanchem.co.jp> To: isikawam@nissanchem.co.jp, nwchem-users@emsl.pnl.gov Message-id: <6.2.3.4.2.20051205211711.02e14f40@webmail.hope.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 6.2.3.4 Content-type: text/plain; charset=us-ascii; format=flowed X-WM-Posted-At: hope.edu; Mon, 5 Dec 05 21:31:01 -0500 X-Spam: [F=0.0100000000; S=0.010(2005110201)] X-MAIL-FROM: X-SOURCE-IP: [198.110.98.17] X-pstn-levels: (S:99.90000/99.90000 R:95.9108 P:95.9108 M:97.0232 C:98.7678 ) X-pstn-settings: 3 (1.0000:0.5000) s GT3 gt2 gt1 r p m c X-pstn-addresses: from [db-null] References: <000101c5f9f3$2a2b0a00$64050c0a@gn.nissanchem.co.jp> X-OriginalArrivalTime: 06 Dec 2005 02:36:57.0886 (UTC) FILETIME=[EDAB1BE0:01C5FA0D] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Makoto, You are using an older version of WebMO with the newest version of NWChem (4.7), in which a syntax change for "property" was introduced. The newest version of WebMO (version 6.0) supports both the older and newer "property" syntax of NWChem. When setting up the NWChem with WebMO Interface Manager, you will need to specify which version of NWChem you are using, e.g., 4.6 or 4.7, in order for WebMO to produce input files with the correct syntax. Bottom Line: Upgrade to the current version of WebMO (6.0.003), and specify that the NWChem version is 4.7. Will Polik At 06:25 PM 12/5/2005, you wrote: >Hi all, > >I use WebMO to make an input. >But it dose not work. >Because of the task line. >WebMO makes "task property" in input. >Is it correct? > >------WebMO input example------- > >title "CH4" > >echo > >charge 0 > >geometry >zmatrix >C >H 1 B1 >H 1 B2 2 A1 >H 1 B3 2 A2 3 D1 >H 1 B4 2 A3 3 D2 >variables >B1 1.0900000 >B2 1.0900000 >A1 109.47122 >B3 1.0900000 >A2 109.47122 >D1 120.00000 >B4 1.0900000 >A3 109.47122 >D2 -120.00000 >end >end > >basis noprint > * library 3-21G >end > >scf > noprint "final vectors analysis" > singlet >end >task scf energy > >property > dipole > mulliken >end >task property > >----end of input---------------------- > >Sincerely, > >Makoto Ishikawa ================================ Dr. William F. Polik Hofma Professor of Chemistry Department of Chemistry Hope College 35 East 12th Street Holland, MI 49422-9000 USA polik@hope.edu http://www.chem.hope.edu/~polik tel: (616) 395-7639 fax: (616) 395-7118 ================================