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Up Directory CCL May 29, 2003

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From:  "Mark Thompson" <mark/at/planaria-software.com>
Date:  Wed, 28 May 2003 20:18:06 -0700
Subject:  bug-fix release for ArgusLab 3.1

From:  "Mark Thompson" <mark.-at-.planaria-software.com>
Date:  Wed, 28 May 2003 22:15:16 -0700
Subject:  CCL: UV spectrum calculation (new question)

From:  Wai-To Chan <chan*at*curl.gkcl.yorku.ca>
Date:  Thu, 29 May 2003 02:09:19 -0400 (EDT)
Subject:  Re: calculating atomic charges with AIMPAC

From:  Philip Stortz <madscientist*at*wyoming.com>
Date:  Wed, 28 May 2003 23:57:59 -0600
Subject:  Re: CCL:orbitals

From:  Philip Stortz <madscientist*at*wyoming.com>
Date:  Thu, 29 May 2003 00:05:24 -0600
Subject:  CCL: Crystal building tools

From:  Philip Stortz <madscientist*at*wyoming.com>
Date:  Thu, 29 May 2003 00:00:51 -0600
Subject:  CCL: Electronic Spectra of inorganic crystals

From:  Jamie Platts <Platts~at~Cardiff.ac.uk>
Date:  Thu, 29 May 2003 09:36:18 +0100 (BST)
Subject:  Re: CCL:calculating atomic charges with AIMPAC

From:  "Dillen Jan <jlmd<<at>>sun.ac.za>" <JLMD<<at>>sun.ac.za>
Date:  Thu, 29 May 2003 11:56:21 +0200
Subject:  CCL: Re:Eigenvalues of hessian

From:  Marcin Krol <mykrol<<at>>cyf-kr.edu.pl>
Date:  Thu, 29 May 2003 12:00:50 +0200 (METDST)
Subject:  DCCM in CHARMM

From:  Noriaki Ikuta <noriaki_ikuta<<at>>yahoo.com>
Date:  Thu, 29 May 2003 03:49:51 -0700 (PDT)
Subject:  CCL: ic50 values in dtp aids dataset

From:  "Daniel R. Rohr" <rohrd<<at>>students.uni-marburg.de>
Date:  29 May 2003 11:54:00 +0200
Subject:  RE: Eigenvalues of hessian

From:  =?utf-8?B?6rmA7J6l67Cw?= <jbkim=at=pado.krict.re.kr>
Date:  Thu, 29 May 2003 17:12:32 +0900
Subject:  RE: orbitals

From:  "Shobe, Dave" <dshobe{at}sud-chemieinc.com>
Date:  Thu, 29 May 2003 08:54:29 -0400
Subject:  RE: calculating atomic charges with AIMPAC

From:  "Shobe, Dave" <dshobe{at}sud-chemieinc.com>
Date:  Thu, 29 May 2003 08:44:17 -0400
Subject:  RE: A question on heat of formation

From:  "Paul Hawkins" <phawkins{at}tripos.com>
Date:  Thu, 29 May 2003 09:44:44 -0400
Subject:  RE: ic50 values in dtp aids dataset

From:  "Shobe, Dave" <dshobe{at}sud-chemieinc.com>
Date:  Thu, 29 May 2003 09:55:48 -0400
Subject:  RE: Eigenvalues of hessian

From:  elewars <elewars{at}trentu.ca>
Date:  Thu, 29 May 2003 10:18:15 -0400
Subject:  Re: CCL:Orbitals

From:  David Gallagher <dgallagher:at:cachesoftware.com>
Date:  Thu, 29 May 2003 08:28:26 -0700
Subject:  Re: CCL:Crystal building tools

From:  "Qadir K.Timerghazin" <Qadir.Timerghazin:at:CERMM.Concordia.CA>
Date:  Thu, 29 May 2003 11:16:39 -0400
Subject:  Re: CCL:calculating atomic charges with AIMPAC

From:  Geoff Hutchison <hutchisn:at:chem.northwestern.edu>
Date:  Thu, 29 May 2003 10:09:27 -0500
Subject:  Re: CCL:Electronic Spectra of inorganic crystals

From:  "Shobe, Dave" <dshobe(at)sud-chemieinc.com>
Date:  Thu, 29 May 2003 12:02:26 -0400
Subject:  RE: CCL:A question on heat of formation

From:  FyD <fyd(at)u-picardie.fr>
Date:  Thu, 29 May 2003 17:49:14 +0200 (CEST)
Subject:  Optimization in Gamess and in Gaussian

From:  "Dr. Julia Metzker" <jm45|at|york.ac.uk>
Date:  Thu, 29 May 2003 18:00:29 +0100
Subject:  calculating atomic charges with AIMPAC

From:  Victor Lua~na <pueyo<<at>>pinon.ccu.uniovi.es>
Date:  Thu, 29 May 2003 19:34:01 +0200 (METDST)
Subject:  Re: CCL:'electron density' vs 'electronic configurations'...

From:  Victor Lua~na <pueyo|at|pinon.ccu.uniovi.es>
Date:  Thu, 29 May 2003 19:56:58 +0200 (METDST)
Subject:  Re: CCL:calculating atomic charges with AIMPAC

From:  Victor Lua~na <pueyo|at|pinon.ccu.uniovi.es>
Date:  Thu, 29 May 2003 20:17:18 +0200 (METDST)
Subject:  Re: CCL:calculating atomic charges with AIMPAC

From:  Paul.Mathias|at|aspentech.com
Date:  Thu, 29 May 2003 13:40:13 -0400
Subject:  RE: A question on heat of formation

From:  Sengen Sun <sengensun|at|yahoo.com>
Date:  Thu, 29 May 2003 10:21:26 -0700 (PDT)
Subject:  Re: CCL:Orbitals

From:  Noriaki Ikuta <noriaki_ikuta|at|yahoo.com>
Date:  Thu, 29 May 2003 11:42:00 -0700 (PDT)
Subject:  RE: ic50 values in dtp aids dataset

From:  Lou Noodleman <lou.-at-.scripps.edu>
Date:  Thu, 29 May 2003 12:13:55 -0700 (PDT)
Subject:  Orbitals and Reality

From:  alewand$at$medusa.bioc.aecom.yu.edu
Date:  Thu, 29 May 2003 16:11:40 -0400 (EDT)
Subject:  TS optimization with restraints in G98

From:  James Robinson <prsjjr$at$bath.ac.uk>
Date:  Thu, 29 May 2003 21:00:20 +0100
Subject:  RE: Orbitals and Reality

From:  "JOSE" <jrsabino{at}if.sc.usp.br>
Date:  Thu, 29 May 2003 19:24:12 -0300
Subject:  Re: CCL:Orbitals and Reality

From:  Damian A Scherlis Perel <damians-.at.-MIT.EDU>
Date:  Thu, 29 May 2003 22:28:49 -0400 (EDT)
Subject:  CCL: CASSCF and basis set superposition