From owner-nwchem-users@emsl.pnl.gov Thu Nov 30 00:57:10 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 kAU8v8oE022295 for ; Thu, 30 Nov 2006 00:57:09 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kAU8v8AT022294 for nwchem-users-outgoing-0915; Thu, 30 Nov 2006 00:57:08 -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: AgAAAP0qbkWJvQsEh2dsb2JhbACDCIMdgTkObIQUAQEJDio X-IronPort-AV: i="4.09,478,1157353200"; d="scan'208,217"; a="9218564:sNHT25845904" Message-ID: <001801c7145d$7ebae4c0$7426bd89@NMR> From: "cchong420" To: Subject: [NWCHEM] Problem about calculation of shielding property Date: Thu, 30 Nov 2006 16:56:53 +0800 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0015_01C714A0.8983AF20" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2869 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2962 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPart_000_0015_01C714A0.8983AF20 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: quoted-printable Dear NWChem users, I try to use nwchem 4.7 to calculate the shielding property of biphenyl = with the following task basis C library 6-31g H library 6-31g end task scf property property shielding 1 2 3 end It seems the calculation cannot perform.=20 = ------------------------------------------------------------------------ prop_input: error in input file 0 = ------------------------------------------------------------------------ = ------------------------------------------------------------------------ current input line : 50: shielding 1 2 3 = ------------------------------------------------------------------------ = ------------------------------------------------------------------------ There is an error in the input file = ------------------------------------------------------------------------ Is the imput task wrong??=20 If yes, can anyone show me a example of the shielding task?? I am not=20 quite understand what the manual described (SHIELDING [ = number_of_pairs atom_list]). Thank you~~!!!! Regards, Cheung Chung Hong ------=_NextPart_000_0015_01C714A0.8983AF20 Content-Type: text/html; charset="big5" Content-Transfer-Encoding: quoted-printable
Dear NWChem users,
 
I try to use nwchem 4.7 to calculate = the=20 shielding property of biphenyl with
the following task
 
basis
  C library = 6-31g
  H=20 library 6-31g
end
 
task scf property
 
property
  shielding 1 2=20 3
end
 
It seems the calculation cannot=20 perform. 
 
 ------------------------------------------------------------= ------------
 prop_input:=20 error in input file       =20 0
 --------------------------------------------------------------= ----------
 -----------------------------------------------------= -------------------
 =20 current input line :
    50:   shielding 1 2 = 3
 --------------------------------------------------------------= ----------
 -----------------------------------------------------= -------------------
 There=20 is an error in the input=20 file
 -----------------------------------------------------------= -------------
 
Is the imput task wrong?? =
If yes, can anyone show me a example = of the=20 shielding task?? I am not
quite understand what the manual described (SHIELDING = [<integer>=20 number_of_pairs <integer> atom_list]).
 
Thank you~~!!!!
 
Regards,
Cheung Chung = Hong
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