From owner-nwchem-users@emsl.pnl.gov Wed May 7 06:05:55 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 m47D5s1S016298 for ; Wed, 7 May 2008 06:05:54 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m47D5r1r016297 for nwchem-users-outgoing-0915; Wed, 7 May 2008 06:05:53 -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: 6.3 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AmAAACFGIUiUT1Ako2dsb2JhbACRfwEBAQEBAQcFCAcRmlQ X-IronPort-AV: E=Sophos;i="4.27,448,1204531200"; d="scan'208";a="52326623" X-DL-MFrom: X-DL-Connect: Importance: normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.3790.2992 Content-Class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: RE: [NWCHEM] bf.nw example doesn't work Date: Wed, 7 May 2008 14:05:47 +0100 Message-ID: In-Reply-To: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] bf.nw example doesn't work thread-index: AciwQGvv3iwoPAdxR5ezQ0qHwlCP6wAAhgFg From: "Van Dam, HJJ \(Huub\)" To: "Vasiliy S. Znamenskiy" , X-OriginalArrivalTime: 07 May 2008 13:05:48.0504 (UTC) FILETIME=[119FC580:01C8B043] X-Greylist: Sender IP whitelisted, not delayed by milter-greylist (mserv8.dl.ac.uk [148.79.80.36]); Wed, 07 May 2008 14:05:48 +0100 (BST) X-CCLRC-SPAM-report: -2.208 : AWL,BAYES_00 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by mserv8.dl.ac.uk id m47D5mPd015575 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Vasiliy, Ok, I see where you got the input from. I also see that the symmetry directive I mentioned is not present in this input. So what happens if you change the geometry block to: GEOMETRY B 0.0 0.0 0.0 F 0.0 0.0 1.2 SYMMETRY C2V END Does that work by any chance? Best wishes, Huub ======================================================= Huub van Dam (h.j.j.vandam@stfc.ac.uk, +44-1925-603933) ======================================================= -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Vasiliy S. Znamenskiy Sent: 07 May 2008 13:38 To: Van Dam, HJJ (Huub); Vasiliy S. Znamenskiy; nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] bf.nw example doesn't work Hi, Huub: My BF is from the user manual, chapter: 14.5 Sample input, http://www.emsl.pnl.gov/docs/nwchem/doc/user/node16.html#SECTION00165000 0000000000000 _______________________________ A geometry optimization followed by a frequency calculation for an excited state is carried out for BF at the CIS/6-31G* level in the following sample input. START bf TITLE "CIS/6-31G* BF optimization frequencies" GEOMETRY B 0.0 0.0 0.0 F 0.0 0.0 1.2 END BASIS * library 6-31G* END DFT XC HFexch END TDDFT CIS NROOTS 3 NOTRIPLET TARGET 1 END TASK TDDFT OPTIMIZE TASK TDDFT FREQUENCIES ___________________________ Vasiliy On Wed, 7 May 2008 10:44:50 +0100 "Van Dam, HJJ \(Huub\)" wrote: >Hi Vasiliy, > >I have got a few things in my response. > >First of all I cannot find the example you are referring to in my >nwchem-5.1 version (although this is dates back to December 2007, you >could well have a more recent version). However, I can find bf_cis.nw. >In the latter file the geometry reads: > > geometry > B 0.0 0.0 0.0 > F 0.0 0.0 1.2 > symmetry c2v > end > >The symmetry directive is used to artificially lower the symmetry of >the molecule to the highest abelian point group that applies. >So, could you >check your input and what the program makes of the symmetry of the >molecule, please? This could provide some vital clues as to what is >happening. > >The other thing to say is that at present the TDDFT functionality is >restricted to work with abelian point groups only. Such a restriction >is understandable for functionality that drives of transformed two >electron integrals, as otherwise trying to work out which integrals are >zero from the irreducible representation multiplication table becomes >really hard work (and maybe the number of zeroes found this way is >small as well). >However, as far as I can see the TDDFT functionality works directly of >the AO integrals (for the coulomb and any exact exchange parts that >is). > > >So maybe it is the DFT quadrature that introduces this restriction >(which would be true if you are using the Lebedev angular grids), maybe >there is another reason but I must admit I do not fully understand this >restriction. If anyone else would like to comment on this, I am all >ears. > >I hope this helps, > > Huub > > >======================================================= >Huub van Dam (h.j.j.vandam@stfc.ac.uk, +44-1925-603933) >======================================================= > > >-----Original Message----- >From: owner-nwchem-developers@emsl.pnl.gov >[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Vasiliy S. >Znamenskiy >Sent: 07 May 2008 03:51 >To: nwchem-users@emsl.pnl.gov >Subject: [NWCHEM] bf.nw example doesn't work > >Hi > >After NWChem installation in a new computer the bf.nw example doesn't >work. >Who know possible reasons? >Error Message: > > Parallel integral file used 16 records with > 0 >large values > > >----------------------------------------------------------------------- - > tddft_init: non-Abelian symmetry not permitted > 0 > >----------------------------------------------------------------------- >- > >----------------------------------------------------------------------- - > current input line : > Vasiliy S Znamenskiy znamensk@sci.ccny.cuny.edu http://www.znamenskiy.com Lab: 1-212-650-6024 Home: 1-718-238-0957 Mobil: 1-718-223-0228