From owner-chemistry@ccl.net Tue Aug 19 06:49:00 2008 From: "Shuwen yao lilichemistry]~[yahoo.com" To: CCL Subject: CCL:G: hermiticity of the one electron integral matrix Message-Id: <-37578-080819064203-21622-5njALMJTk0hDCEgRbSosqQ ~ server.ccl.net> X-Original-From: "Shuwen yao" Date: Tue, 19 Aug 2008 06:42:00 -0400 Sent to CCL by: "Shuwen yao" [lilichemistry**yahoo.com] As is well known, the kinetic or potential energy matrix of one electron integral on the gaussian output is a symmetric one, which may be rationalized by the hermiticity of the operator. But I really can not understand it mathematically,say, for any two different functions f1 and f2,i doubt the following quation holds always interal of f1*d/d2(f2)=integral of f2*d/d2(f1) it will be appreciated very much if you could show me a way out From owner-chemistry@ccl.net Tue Aug 19 10:20:02 2008 From: "arix ahmad nriza_-_hotmail.com" To: CCL Subject: CCL: how to do a biexponential fitting Message-Id: <-37579-080819101639-30903-iekOJY43JXBWhoLZsgeQCw^server.ccl.net> X-Original-From: "arix ahmad" Date: Tue, 19 Aug 2008 10:16:35 -0400 Sent to CCL by: "arix ahmad" [nriza!A!hotmail.com] Hi All, Could anyone helps me on fitting a correlation functions curves by biexponential? perhaps using grace or other software. And also could anyone explain tu me how to integrate the correlation functions curve to get the correlation times? thank you From owner-chemistry@ccl.net Tue Aug 19 16:04:01 2008 From: "Ismael Ortiz Verano ieortizv]|[bt.unal.edu.co" To: CCL Subject: CCL: about NWChem error message Message-Id: <-37580-080819144048-28601-0VcSQc1rbNeJKU9khmWqHA*server.ccl.net> X-Original-From: "Ismael Ortiz Verano" Content-Type: multipart/alternative; boundary="----=_Part_32291_20320193.1219167536398" Date: Tue, 19 Aug 2008 12:38:56 -0500 MIME-Version: 1.0 Sent to CCL by: "Ismael Ortiz Verano" [ieortizv[*]bt.unal.edu.co] ------=_Part_32291_20320193.1219167536398 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline *Dear CCL users. I currently use NWChem for a geometry optimization over a Ruthenium(II) complex. I tried a similar (same keywords in the input file) calculation over ferrocene, and the calculation has a happy end. Relevant parts of my input file are:* title "Optimizaci=F3n de N3 con DFT MPW1K/LANL2DZ" > > scratch_dir /scratch/ > > geometry units angstroms > ....... > *and* basis > * library lanl2dz_ecp > end > > ecp > Ru library lanl2dz_ecp > end > > task dft optimize numerical ignore > > dft > xc mpw1k > end > *I try use the MPW1K functional and LANL2DZ basis set, but I get a error message as follows:* ------------------------------------------------------------------------ > atomscf:atomd: error in atom scf 0 > ------------------------------------------------------------------------ > ------------------------------------------------------------------------ > current input line : > 76: task dft optimize numerical ignore > ------------------------------------------------------------------------ > ------------------------------------------------------------------------ > This error has not yet been assigned to a category > ------------------------------------------------------------------------ > For more information see the NWChem manual at > http://www.emsl.pnl.gov/docs/nwchem/nwchem.html > > > For further details see manual section: > No section for this category > > > > 0:0:atomscf:atomd: error in atom scf:: 0 > *Really I don't know what happens. Can anyone help me? Thanks* --=20 Ismael Ortiz Verano Grupo de Qu=EDmica Te=F3rica Universidad Nacional de Colombia Tel: (57)(1) 3165000 ext 10608 ------=_Part_32291_20320193.1219167536398 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Dear CCL users.

I currently use NWChem for a geo= metry optimization over a Ruthenium(II) complex. I tried a similar (same ke= ywords in the input file) calculation over ferrocene, and the calculation h= as a happy end.

Relevant parts of my input file are:

title "Optimizaci=F3n de N3 con DFT MPW1K/LANL2DZ"

scratch_dir /scratch/

geometry units angstrom= s
      &nbs= p;   .......

and


basis
    * li= brary lanl2dz_ecp
= end

ecp
    Ru libra= ry lanl2dz_ecp
end

task dft o= ptimize numerical ignore

dft
  = ;  xc mpw1k
end


I try use the MPW1K functional and LANL2DZ basis set, but I = get a error message as follows:

-----------------------= -------------------------------------------------
 atomscf:atomd: error in atom scf     = ;   0
 -----------------= -------------------------------------------------------
 -------------------------------------------------------= -----------------
  current input li= ne :
    76: task dft optim= ize numerical ignore
 -----------------= -------------------------------------------------------
 -------------------------------------------------------= -----------------
 This error has no= t yet been assigned to a category
 --= ----------------------------------------------------------------------
 For more informat= ion see the NWChem manual at
 http://www.emsl.pnl.go= v/docs/nwchem/nwchem.html


 No section for th= is category



0:0:atomscf:atomd: error in atom scf:: 0<= br>


Really I don't know what happens. Can anyone= help me?


Thanks

--
Ismael Ortiz Verano
Grupo= de Qu=EDmica Te=F3rica
Universidad Nacional de Colombia
Tel: (57)(1)= 3165000 ext 10608
------=_Part_32291_20320193.1219167536398--