From owner-nwchem-users@emsl.pnl.gov Thu Dec 7 07:38:06 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 kB7Fc5fq011058 for ; Thu, 7 Dec 2006 07:38:06 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kB7Fc5NC011057 for nwchem-users-outgoing-0915; Thu, 7 Dec 2006 07:38:05 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.09,510,1157353200"; d="scan'208,217"; a="9616383:sNHT153350512" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C71A15.AE2598AF" Subject: RE: [NWCHEM] Shielding Calculation Date: Thu, 7 Dec 2006 07:38:01 -0800 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887CF2E25E@EMAIL02.pnl.gov> In-Reply-To: <001301c719a3$43b8b2d0$7426bd89@NMR> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] Shielding Calculation Thread-Index: AccZpAunetNinXD4RYWvsrvNN/wPEwAcWOoA From: "DeJong, Wibe A" To: "cchong420" , "nwchem" X-OriginalArrivalTime: 07 Dec 2006 15:38:02.0579 (UTC) FILETIME=[AE644230:01C71A15] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C71A15.AE2598AF Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear Cheung Chung Hong, =20 The calculation of these properties is currently only available for Gaussian based SCF and DFT methods. =20 With kind regards, =20 Bert de Jong NWChem developer ________________________________ From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of cchong420 Sent: Wednesday, December 06, 2006 5:59 PM To: nwchem Subject: [NWCHEM] Shielding Calculation Dear NWChem user, =20 I tried to perform shielding calculation with the PSPW command. It seems that the calculation cannot be performed. =20 =20 ------------------------------------------------------------------------ hnd_property: theory not specified 555 =20 ------------------------------------------------------------------------ =20 ------------------------------------------------------------------------ current input line : 54: task pspw property =20 ------------------------------------------------------------------------ =20 ------------------------------------------------------------------------ There is an error in the input file =20 ------------------------------------------------------------------------ =20 =20 ------------------------------------------------------------------------ current input line : 0: =20 ------------------------------------------------------------------------ =20 ------------------------------------------------------------------------ There is an error in the input file =20 ------------------------------------------------------------------------ Input file: ************************************** ........ =20 geometry system crystal lat_a 6.162 lat_b 5.175 lat_c 11.323 alpha 90.00 beta 95.10 gamma 90.00 end ... Fractional Coordinates.... =20 PSPW simulation_cell boundary_conditions periodic ngrid 40 40 40 end xc pbe96 end =20 property shielding 2 1 2 end =20 task pspw property ************************************** =20 Is there anything worng. =20 Thanks. =20 Regards, Cheung Chung Hong ------_=_NextPart_001_01C71A15.AE2598AF Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Dear=20 Cheung Chung Hong,
 
The calculation of these = properties is=20 currently only available for Gaussian based SCF and DFT=20 methods.
 
With kind = regards,
 
Bert de = Jong
NWChem = developer

From: = owner-nwchem-developers@emsl.pnl.gov=20 [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of=20 cchong420
Sent: Wednesday, December 06, 2006 5:59 = PM
To:=20 nwchem
Subject: [NWCHEM] Shielding = Calculation

Dear NWChem user,
 
I tried to perform shielding = calculation with=20 the PSPW command.
It seems that the calculation cannot = be=20 performed.
 
 ------------------------------------------------------------= ------------
 hnd_property:=20 theory not specified     =20 555
 ------------------------------------------------------------= ------------
 ---------------------------------------------------= ---------------------
 =20 current input line :
    54: task pspw=20 property
 -------------------------------------------------------= -----------------
 ----------------------------------------------= --------------------------
 There=20 is an error in the input=20 file
 -----------------------------------------------------------= -------------
 
 ------------------------------------------------------------= ------------
 =20 current input line :
    =20 0:
 -------------------------------------------------------------= -----------
 ----------------------------------------------------= --------------------
 There=20 is an error in the input=20 file
 -----------------------------------------------------------= -------------
Input file:
**************************************
........
 
geometry
 system=20 crystal
   lat_a 6.162
   lat_b = 5.175
  =20 lat_c 11.323
   alpha 90.00
   beta=20 95.10
   gamma 90.00
 end
... Fractional = Coordinates....
 
PSPW
 =20 simulation_cell
    boundary_conditions=20 periodic
    ngrid 40 40 40
  end
  xc = pbe96
end
 
property
  shielding 2 1=20 2
end
 
task pspw=20 property
**************************************
 
Is there anything = worng.
 
Thanks.
 
Regards,
Cheung Chung = Hong
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