From chemistry-request@ccl.net Thu Sep 4 02:32:00 2003 Received: from web21109.mail.yahoo.com (web21109.mail.yahoo.com [216.136.227.111]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h846VxqG008366 for ; Thu, 4 Sep 2003 02:31:59 -0400 Message-ID: <20030904063159.75192.qmail_at_web21109.mail.yahoo.com> Received: from [203.197.89.222] by web21109.mail.yahoo.com via HTTP; Wed, 03 Sep 2003 23:31:59 PDT Date: Wed, 3 Sep 2003 23:31:59 -0700 (PDT) From: Gurpreet Singh Subject: CCL: Titanium Summary To: chemistry_at_ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-3874230-1062657119=:70719" --0-3874230-1062657119=:70719 Content-Type: text/plain; charset=us-ascii Dear Netters, I had asked about convergence for basis sets for Titanium. The consensus was that I had to use the Efffective Core Potential for Titamium (which worked). Many thanks to all those who replied. Here is a summary. Original Question: ******************************************************** In G98W, What basis sets can be used for Titanium I was told that the LanL2DZ basis was appropiate but many times the scf does not converge when I turn it on. The same calculation runs perfectly for a lower basis set on all atoms. The input file is attached. Thank you, Gurpreet Singh NMR Div, NCL, Pune , India >>>>>>>>>> Convergence criterion not met. SCF Done: E(RHF) = -5284.36805666 A.U. after 65 cycles Convg = 0.6382D-03 -V/T = 2.0051 S**2 = 0.0000 KE= 5.257501392216D+03 PE=-2.745297553393D+04 EE= 9.537873151299D+03 Convergence failure -- run terminated. Error termination via Lnk1e in h:\G98W\l502.exe -------------------------------------------------------------------------- Input file --------------------------------------------------------------------------------- %mem=250mb %chk=et_01.chk #p nmr hf/3-21g prop=efg Iop33(10=1) Extrabasis ets10 site 6 nmr -4 1 H 3.103734732 5.987514973 6.778284073 TI 7.886360168 10.500499725 6.767665386 TI 5.253900528 7.879365444 6.647471905 H 9.782996178 12.649885178 6.902834892 ............ rest of the molecule specification 2 3 0 LanL2DZ **** ********************************************************************* The replies were as follows ********************************************************************** konietz_at_uni-duesseldorf.de wrote: i think there is an "error" in your input. You have specified the basis for atoms 2 and 3, but not the ECP. I dont know what Iop33(10=1) means, but you need the pseudo(read) keyword and at the end of the input a ECP card. Furthermore, i think the extrabasis keyword puts additional functions on the desired atoms, so i think, with this input you have 3-21g and lanl2dz on titanium. I always use the gfinput keyword in such cases, which writes the basis used explicitly in the output. Try the following: ----------------------------------------------------------- #p nmr hf gen pseudo(read) gfinput ...additional keywords jobname -4 1 molecuale spec ti 0 lanl2dz **** H O Si 0 3-21g **** Ti 0 lanl2 ---------------------------------------------------------------- Be aware that gen produces 5D instead of 6D functions when you use polarisation functions. If you use gen and want 6D functions you have to use the 6D keyword. Stefan. ************************************************** "Dr. Alexander Hofmann" wrote : if you've got money try out the new Gaussian03. It has got a much(!) better convergency engine in comparison to G98. The initial guesses have been improved, too. This is especially true for Transition metals. On the other hand, you may switch to other scf-procedures like scf=qc. Or try the valence shift option (vshift) or ..... alex -- Dr. Alexander Hofmann Humboldt-Universitaet zu Berlin Institut fuer Chemie Arbeitsgruppe Quantenchemie ****************************************************** noel.oboyle2_at_mail.dcu.ie wrote: I do calculations on Ru complexes with DFT. When I want to use LanL2DZ for Ru and 6-31G(d) for all the other atoms, my route is as follows: #p b3lyp genecp opt At the end of the file I put the following lines: C N H 0 6-31G(d) **** Ru 0 LANL2DZ **** Ru 0 LANL2DZ These mean that the basis sets to be used are 6-31 for C N and H, and LanL2DZ for Ru. Furthermore, the second mention of LanL2DZ means that Gaussian should use an ECP for Ru (which is described in LanL2DZ). There seem to be two main differences between this method and yours: (1) you don't use an ECP for Ti (I don't know if this is necessary, or whether there is one available for Ti in LanL2DZ - if you use GFINPUT in your route section, it will give you this information at the start of the output file) (2) You have added extra basis sets on top of 3-21 for Ti, whereas I just replace the other basis set Noel ********************************************************* "Txema Mercero" wrote : You can increase the scf cycles. Using transition metals, I use something like 600 cycles. You do that adding the scfcyc=600 keyword ********************************************************* Fan.Huajun_at_epamail.epa.gov wrote Hi, I think you missed the ECP for the Ti. Just add a blank line and Ti LANL2DZ to your input file. Also, I think there is more than just the basis set that causing the converg problem. Turn on more output by putting "P" to "#" sign. That will give you more idea how each SCF doing. HUajun ********************************************************* dshobe_at_sud-chemieinc.com wrote: First of all, G98W has a command guess=read which will use the converged small-basis-set wavefunction as a starting point. (It is indeed easier to get convergence with a smaller basis set, as there are not so many variables in the set of equations Gaussian is solving). Second, G98W also has several commands which can improve convergence. Some of these are scf(maxcyc=___), scf(qc), and scf(vshift=___). These are discussed on p. 201 of the G98 users' manual. Finally, with titanium you can use either the effective core potential or an all-electron basis set, whichever turns out to be more convenient overall: cf. G. Larsen, Can. J. Chem. 78, 1 (2000). --David Shobe *********************************************************** "Cust. Service Doug" wrote: There is a difference between the basis set being appropriate and SCF convergence difficulties which is what this reports. The SCF is only converged to 6*10-4 after 65 cycles so my guess is that it is having problems with the initial guess. You might try using GUESS=Core to get a more tightly bound set of orbitals for the initial guess. Metals early in the first TM series have a number of low lying orbitals and this might help get it started. On the SCF side first try increasing the shift with SCF=VShift=n where n is say 200 to 1000. This can help spread the HOMO/LUMO gap. Finally try using SCF=QC which uses a second order converger. ********************************************************** "Karsten Fischer" wrote: just try to calculate a starting guess with a smaller basis set. And read this from the .chk (Guess=read). *********************************************************** Thanking you, Gurpreet Singh NMR Div, NCL , Pune , India --------------------------------- Do you Yahoo!? Yahoo! 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Dear Netters,
                         I had asked about convergence for basis sets for Titanium. The consensus was that I had  to use the Efffective Core Potential for Titamium (which worked). Many thanks to all those who replied.
 Here is a  summary.
Original Question:
********************************************************
                     In G98W, What basis sets can be used for Titanium
 I was told that the LanL2DZ basis was appropiate but many times the
scf does not converge when I turn it on.
 
 The same calculation runs perfectly for a lower basis set on all
atoms.
 
 The input file is attached.
 Thank you,
 Gurpreet Singh
 NMR Div, NCL, Pune , India
 
 >>>>>>>>>> Convergence criterion not met.
 SCF Done: E(RHF) = -5284.36805666 A.U. after 65 cycles
 Convg = 0.6382D-03 -V/T = 2.0051
 S**2 = 0.0000
 KE= 5.257501392216D+03 PE=-2.745297553393D+04 EE= 9.537873151299D+03
 Convergence failure -- run terminated.
 Error termination via Lnk1e in h:\G98W\l502.exe
 
--------------------------------------------------------------------------
 Input file
--------------------------------------------------------------------------------- 
 %mem=250mb
 %chk=et_01.chk
 #p nmr hf/3-21g prop=efg Iop33(10=1) Extrabasis
 
 ets10 site 6
 nmr
 
 -4 1
 H      3.103734732    5.987514973    6.778284073
 TI     7.886360168   10.500499725    6.767665386
 TI     5.253900528    7.879365444    6.647471905
 H      9.782996178   12.649885178    6.902834892 ............
rest of the molecule specification
2 3 0
LanL2DZ
****
*********************************************************************
The replies were as follows
**********************************************************************
i think there is an "error" in your input. You have specified the basis for atoms 2 and 3, but not the ECP.
I dont know what Iop33(10=1) means, but you need the pseudo(read)
keyword and at the end of the input a ECP card.
Furthermore, i think the extrabasis keyword puts additional functions
on the desired atoms, so i think, with this input you have 3-21g and
lanl2dz on titanium.
I always use the gfinput keyword in such cases, which writes the basis
used explicitly in the output.
Try the following:
-----------------------------------------------------------
#p nmr hf gen pseudo(read) gfinput ...additional keywords
jobname
-4 1
molecuale spec
ti 0
lanl2dz
****
H O Si 0
3-21g
****
Ti 0
lanl2
----------------------------------------------------------------
Be aware that gen produces 5D instead of 6D functions when you use
polarisation functions. If you use gen and want 6D functions you have
to use the 6D keyword.
Stefan.
**************************************************
"Dr. Alexander Hofmann" <ah_at_chemie.hu-berlin.de> wrote :
if you've got money try out the new Gaussian03. It has got a much(!)
better convergency engine in comparison to G98. The initial guesses have
been improved, too. This is especially true for Transition metals.
On the other hand, you may switch to other scf-procedures like scf=qc.
Or try the valence shift option (vshift) or .....
alex
--
Dr. Alexander Hofmann
Humboldt-Universitaet zu Berlin
Institut fuer Chemie
Arbeitsgruppe Quantenchemie
******************************************************
 I do calculations on Ru complexes with DFT. When I want to use LanL2DZ
for Ru and 6-31G(d) for all the other atoms, my route is as follows:
#p b3lyp genecp opt
At the end of the file I put the following lines:
 C N H 0
6-31G(d)
****
Ru 0
LANL2DZ
****
Ru 0
LANL2DZ
These mean that the basis sets to be used are 6-31 for C N and H, and
LanL2DZ for Ru. Furthermore, the second mention of LanL2DZ means that Gaussian
should use an ECP for Ru (which is described in LanL2DZ).
There seem to be two main differences between this method and yours:
(1) you don't use an ECP for Ti (I don't know if this is necessary, or
whether there is one available for Ti in LanL2DZ - if you use GFINPUT in your
route section, it will give you this information at the start of the output
file)
(2) You have added extra basis sets on top of 3-21 for Ti, whereas I
just replace the other basis set
Noel
*********************************************************
"Txema Mercero" <pobmelat_at_sq.ehu.es>  wrote :
You can increase the scf cycles. Using transition metals,
I use something like 600 cycles. You do that adding the
scfcyc=600 keyword
*********************************************************
Hi, I think you missed the ECP for the Ti. Just add a blank line and Ti
LANL2DZ to your input file. Also, I think there is more than just the
basis set that causing the converg problem. Turn on more output by
putting "P" to "#" sign. That will give you more idea how each SCF
doing.  HUajun
*********************************************************
 
First of all, G98W has a command guess=read which will use the
converged small-basis-set wavefunction as a starting point.  (It is indeed
easier to get convergence with a smaller basis set, as there are not so
many variables in the set of equations Gaussian is solving).
Second, G98W also has several commands which can improve convergence. 
Some of these are scf(maxcyc=___), scf(qc), and scf(vshift=___).  These
are discussed on p. 201 of the G98 users' manual.
Finally, with titanium you can use either the effective core potential
or an all-electron basis set, whichever turns out to be more convenient
overall: cf. G. Larsen, Can. J. Chem. 78, 1 (2000).
--David Shobe
***********************************************************
"Cust. Service Doug" <gaussian.com!csd_at_gaussian.com> wrote:
 
There is a difference between the basis set being appropriate
and SCF convergence difficulties which is what this reports.
  The SCF is only converged to 6*10-4 after 65 cycles so my
guess is that it is having problems with the initial guess.
You might try using GUESS=Core to get a more tightly bound set
of orbitals for the initial guess.  Metals early in the first
TM series have a number of low lying orbitals and this might
help get it started.  On the SCF side first try increasing the
shift with SCF=VShift=n where n is say 200 to 1000.  This can
help spread the HOMO/LUMO gap.  Finally try using SCF=QC which
uses a second order converger.
**********************************************************
"Karsten Fischer" <kg.fischer_at_web.de> wrote:
 
just try to calculate a starting guess with a smaller basis set.
And read this from the .chk (Guess=read).
***********************************************************
Thanking you,
Gurpreet Singh
NMR Div, NCL , Pune , India

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00397AF188256D97_=-- From chemistry-request@ccl.net Thu Sep 4 07:30:46 2003 Received: from relay.unizar.es (piedra.unizar.es [155.210.11.65]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h84BUjqG021866 for ; Thu, 4 Sep 2003 07:30:46 -0400 Received: from posta.unizar.es ([155.210.88.194]) (authenticated bits=0) by relay.unizar.es (8.12.6/8.12.3) with ESMTP id h84BSNVK001368 for ; Thu, 4 Sep 2003 13:28:24 +0200 Message-ID: <3F57225F.E1F41249:at:posta.unizar.es> Date: Thu, 04 Sep 2003 13:30:39 +0200 From: Luis Salvatella X-Mailer: Mozilla 4.71 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry:at:ccl.net Subject: Energy raising by means of a basis enlargement at B3LYP/6-31G* Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Virus-Scanned: TAMIZ + Sophos en unizar.es Dear CCLers, I have found a curious (?) result by trying to calculate the counterpoise correction of a chemical system. Thus, the B3LYP/6-31G* calculation of a distorted cyclobutenedione molecule yields an energy value of -303.994148778 Hartrees. Z-matrix: C -1.246649 -0.481002 0.699675 C 0.030221 -1.258355 0.792789 C 0.030221 -1.258355 -0.792789 C -1.246649 -0.481002 -0.699675 O 0.715293 -1.723751 1.667320 O 0.715293 -1.723751 -1.667320 H -2.016598 -0.274511 1.431060 H -2.016598 -0.274511 -1.431060 If a ghost carbon atom is added, an energy decrease is observed (-303.996434803 Hartrees). Cartesian coordinates: C -0.430472 1.721641 0.793937 However, if a second ghost atom (either carbon or hydrogen) is included, a significant energy raise is found (-303.993557388 Hartrees and -303.993425450 Hartrees, respectively). Cartesian coordinates: C -0.430472 1.721641 -0.793937 Can somebody explain this phenomenon? I know that B3LYP is a non-variational method, but an energy raise of ca. 2 Kcal/mol is rather surprising. Thank you very much, Luis Salvatella University of Zaragoza Spain From chemistry-request@ccl.net Thu Sep 4 04:00:17 2003 Received: from smtp2.ruc.dk (smtp2.ruc.dk [130.225.220.70]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h8480GqG012172 for ; Thu, 4 Sep 2003 04:00:17 -0400 Received: by smtp2.ruc.dk (Postfix, from userid 504) id 36F2A1113F34; Thu, 4 Sep 2003 10:00:16 +0200 (CEST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtp2.ruc.dk (Postfix) with ESMTP id 143171113F31; Thu, 4 Sep 2003 10:00:15 +0200 (CEST) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.47); 4 Sep 03 10:00:15 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.47); 4 Sep 03 10:00:09 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: "Noel O'Boyle" , chemistry:at:ccl.net Date: Thu, 4 Sep 2003 09:59:52 +0200 Subject: CCL:SCF convergence criteria Reply-To: spanget:at:ruc.dk Message-ID: <3F570D24.7308.E5FDDC6@localhost> Priority: normal In-reply-to: <3F335BC000012978:at:hawk.dcu.ie> X-mailer: Pegasus Mail for Windows (v4.01) X-Spam-Status: No, hits=-1.0 required=5.0 tests=IN_REP_TO,QUOTED_EMAIL_TEXT version=2.55 X-Spam-Level: X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Noel O'Boyle: > Does anybody know or understand why the default SCF convergence > criteria for single point calculations is looser than the default for > geometry optimisations? "SinglePoint" or "Sleazy" is an SCF option requesting relatively loose convergence criteria. It is the default for a a single point direct SCF or CASSCF calculation; I don't know excactly why. But evidently, a "single point calculation" should be considered as a fast, preliminary run. Otherwise, the option "Tight" should be selected, corresponding to normal, tight convergence in the SCF procedure. The latter is the default for everything except CASSCF and direct SCF single points (according to the manual). > In short, if you geometry optimise a structure, surely you should use > SCF=Tight if you do a subsequent single point energy calculation. (Of > course, you can avoid this question if you use Guess=Read.) I agree. Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget:at:ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Thu Sep 4 05:57:25 2003 Received: from main.shu-bg.net (main.shu-bg.net [62.176.80.65]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h849vBqG017877 for ; Thu, 4 Sep 2003 05:57:18 -0400 Received: from localhost (localhost [127.0.0.1]) by main.shu-bg.net (8.9.3/8.9.3) with ESMTP id NAA10434 for ; Thu, 4 Sep 2003 13:26:20 +0300 Content-Type: multipart/alternative; boundary="----=_NextPart_000_00CB_01C372E3.5C794560" Date: Thu, 4 Sep 2003 12:52:12 +0300 From: "albena" Message-ID: <00ce01c372ca$380640c0$19800a0a:at:shubg.net> MIME-Version: 1.0 Received: from oh408 (oh-408.shu-bg.net [10.10.128.25]) by main.shu-bg.net (AvMailGate-2.0.0.5) id 10275-48E70D6C; Thu, 04 Sep 2003 13:25:54 +0300 Subject: CCL:Thanks & Summary Re:CCL:to the GAMESS users To: X-AntiVirus: OK! AntiVir MailGate Version 2.0.0.5 at main has not found any known virus in this email. X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 X-MSMail-Priority: Normal X-Priority: 3 This is a multi-part message in MIME format. ------=_NextPart_000_00CB_01C372E3.5C794560 Content-Type: text/plain; charset="koi8-r" Content-Transfer-Encoding: quoted-printable Thanks to Paul Day and Alex Granovsky. Summary: Question: When I do HESSIAN job on already optimized geometry I need at least 6 = days in order to finish calculations. Unfortunately, it is quite rare to = have this time (because of many reasons) so my calculations are often = interrupted. Is there any possibility to accelerate calculations = (without changing hardware resources), to punch any information within = the working (interrupted!) files at the next job or to calculate on some = shared server?=20 Answers: > When you do a numerical Hessian in GAMESS, it punches the gradient > components from each step into the .irc file in a $VIB group. Include > these in the input for your restart job, as well as the $VEC from the = .dat > file (setting guess=3Dmoread in $guess and norb to the number of = orbitals in > the $VEC group) and the Hessian job will restart from where it left = off. >=20 > Paul >=20 > Dear Albena, >=20 > you can use the $vib group punched in the ircdata file to restart = numerical >hessian jobs. >=20 > Best regards, > Alex Granovsky Albena Patleeva University of Shumen Shumen, Bulgaria, Universitetska 115 Email: a.patleeva:at:shu-bg.net ------=_NextPart_000_00CB_01C372E3.5C794560 Content-Type: text/html; charset="koi8-r" Content-Transfer-Encoding: quoted-printable
Thanks to Paul Day and Alex=20 Granovsky.
 
Summary:
 
Question:
When I do HESSIAN job on already = optimized=20 geometry I need at least 6 days in order to finish calculations.=20 Unfortunately, it is quite rare to have this time (because of many = reasons)=20 so my calculations are often interrupted. Is there any possibility to = accelerate=20 calculations (without changing hardware resources), to punch any = information=20 within the working (interrupted!) files at the next job or to = calculate=20 on some shared server?
 
Answers:
 
> When you do a numerical Hessian in = GAMESS, it=20 punches the gradient
> components from each step into the .irc = file in a=20 $VIB group.  Include
> these in the input for your restart = job, as=20 well as the $VEC from the .dat
> file (setting guess=3Dmoread in = $guess and=20 norb to the number of orbitals in
> the $VEC group) and the = Hessian job=20 will restart from where it left off.
>
> Paul
> =
> = Dear=20 Albena,
>
> = you can use the=20 $vib group punched in the ircdata file to restart numerical >hessian jobs.
>
> = Best=20 regards,
> = Alex=20 Granovsky
 
 
Albena Patleeva
University of Shumen
Shumen, = Bulgaria,=20 Universitetska 115
Email: a.patleeva:at:shu-bg.net
 ------=_NextPart_000_00CB_01C372E3.5C794560-- From chemistry-request@ccl.net Thu Sep 4 15:38:00 2003 Received: from yakko.cimav.edu.mx (yakko.cimav.ecustomer.mx [148.223.46.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h84JbxqG010270 for ; Thu, 4 Sep 2003 15:38:00 -0400 Received: from yakko (localhost [127.0.0.1]) by localhost.cimav.edu.mx (Postfix) with ESMTP id AF4FE1B8012 for ; Thu, 4 Sep 2003 13:37:50 -0600 (MDT) Received: from localhost ([127.0.0.1]) by yakko.cimav.edu.mx (MailMonitor for SMTP v1.2.2 ) ; Thu, 4 Sep 2003 13:37:50 -0600 (MDT) Received: from laquicom02 (byron.cimav.edu.mx [148.223.46.1]) by yakko.cimav.edu.mx (Postfix) with SMTP id 3C8301B8012 for ; Thu, 4 Sep 2003 13:37:50 -0600 (MDT) Message-ID: <00a901c3731c$08706cd0$8400000a@laquicom02> From: "Dr. Daniel Glossman-Mitnik" To: Subject: electronegativity and hardness of bulk metals Date: Thu, 4 Sep 2003 13:37:52 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_00A6_01C372E9.BD363A60" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 Disposition-Notification-To: "Dr. Daniel Glossman-Mitnik" X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_00A6_01C372E9.BD363A60 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear netters: Can somebody reference me to recent works (articles, books), where the electronegativity and chemical hardness of =20 BULK metals are calculated ? I mean bulk metals and NOT the atom properties.=20 Is there any compilation of these results ? Thanks in advance Dr. Daniel Glossman-Mitnik ********************************************************************** Dr. Daniel Glossman-Mitnik Centro de Investigaci=F3n en Materiales Avanzados (CIMAV) LAQUICOM - Laboratorio de Qu=EDmica Computacional Miguel de Cervantes 120 - Comp. Ind. Chihuahua Chihuahua, Chih. 31109 - MEXICO Tel.: (52) 614 4391151 FAX: (52) 614 4391112 E-mail: daniel.glossman-.at.-cimav.edu.mx glossman-.at.-hotmail.com dglossman-.at.-yahoo.com ********************************************************************** ------=_NextPart_000_00A6_01C372E9.BD363A60 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
 
Dear netters:
 
Can somebody reference me to recent = works=20 (articles, books),
where the electronegativity and = chemical hardness=20 of 
BULK metals are=20 calculated ?
 
I mean bulk metals and NOT the atom = properties.=20
 
Is there any compilation of these = results=20 ?
 
Thanks in advance
 
 
          &nbs= p;            = ;       =20 Dr. Daniel Glossman-Mitnik
 
 
****************************************************************= ******
Dr.=20 Daniel Glossman-Mitnik
Centro de Investigaci=F3n en Materiales = Avanzados=20 (CIMAV)
LAQUICOM - Laboratorio de Qu=EDmica Computacional
Miguel = de=20 Cervantes 120 - Comp. Ind. Chihuahua
Chihuahua, Chih. 31109 - = MEXICO
Tel.:=20 (52) 614 4391151
FAX: (52) 614 4391112
E-mail: daniel.glossman-.at.-cimav.edu.mx=
           = ;=20 glossman-.at.-hotmail.com
 &n= bsp;         =20 dglossman-.at.-yahoo.com
**********= ************************************************************
= ------=_NextPart_000_00A6_01C372E9.BD363A60-- From chemistry-request@ccl.net Thu Sep 4 10:37:51 2003 Received: from myrtle.rtpnc.epa.gov (myrtle.rtpnc.epa.gov [134.67.208.33]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h84EboqG028608 for ; Thu, 4 Sep 2003 10:37:51 -0400 Received: from epahub12.rtp.epa.gov (epahub12.rtp.epa.gov [134.67.213.53]) by epamail.epa.gov (PMDF V5.2-32 #42055) with ESMTP id <0HKP00NEC0XY7W-.at.-epamail.epa.gov> for chemistry-.at.-ccl.net; Thu, 4 Sep 2003 10:15:34 -0400 (EDT) Date: Thu, 04 Sep 2003 10:13:55 -0400 From: Fan.Huajun-.at.-epamail.epa.gov Subject: density matrix printout in g98 To: chemistry-.at.-ccl.net Message-id: MIME-version: 1.0 X-Mailer: Lotus Notes Release 5.0.9a January 7, 2002 Content-type: text/plain; charset=ISO-8859-1 X-MIMETrack: Serialize by Router on EPAHUB12/USEPA/US(Release 6.0.2CF1|June 9, 2003) at 09/04/2003 10:14:00 AM Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h84EbpqG028609 Hi All I tried to extract the overlap matrix out of check point file and have no clue how to get it simple way. Here is what happened: I had two calculations. One is for a smaller molecular, the overlap matrix is printed after the eigenvalues and before the "total atomic charge". It also is put into a table of condense-to-atom format. here is the example: Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218776 .307077 -.011311 -.013193 -.060074 .008774 2 C .307077 5.303976 .327129 -.107374 -.007505 -.000374 3 C -.011311 .327129 4.480786 .363461 .016396 .004622 4 C -.013193 -.107374 .363461 5.369341 .468097 -.062622 5 C -.060074 -.007505 .016396 .468097 4.742781 .365727 6 C .008774 -.000374 .004622 -.062622 .365727 5.181790 However, for the larger molecular, it is not output by default (maybe it is too large the size). and if I use guess=read, only and pop=full to extract the information out, it gives the following format: Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05972 2 2S -0.02424 0.39472 3 2PX 0.00000 0.00000 0.46976 4 2PY 0.00000 0.00000 0.00000 0.60856 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52927 6 3S -0.03594 0.33552 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11921 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23160 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18736 10 4XX -0.00119 0.00434 0.00000 0.00000 0.00000 11 4YY -0.00074 -0.00647 0.00000 0.00000 0.00000 However it is not in condense-to-atom format as the above one. Does anyone know some ways to get the same format of density matrix but not full mulliken pop analysis? Many thanks. Huajun From chemistry-request@ccl.net Thu Sep 4 12:35:06 2003 Received: from celebris04.cetem.gov.br (correio.cetem.gov.br [200.20.105.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h84GZ5qG002287 for ; Thu, 4 Sep 2003 12:35:05 -0400 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19) id ; Thu, 4 Sep 2003 13:36:11 -0300 Message-ID: <216FE3CA3D4DD611AE2600105AD16BDFD56BB9-.at.-correio.cetem.gov.br> From: Ian Hovell To: =?iso-8859-1?Q?Chemistry_=28Correio_eletr=F4nico=29?= Subject: CCL: Optimising propylbenzene Date: Thu, 4 Sep 2003 13:36:10 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain Dear CCLers, Thanks to James, David and elwars (sugestions to try single point, no symmetry and basis set problem respectively) I have tried all of their ideas and have still not managed to solve my problem. I have found that the same situation occurs with toluene and ethylbenzene. It is possible to change the maximum value of the estimated barrier for identification of internal rotation (defualt is 20 kcal/mol) by using freq=readinfo. If I were to change this value what would a suitable value(s) be for these molecules? TIA Ian > Dear CCLers, > I have recently been trying to optimise propylbenzene at the B3LYP DFT > level > using a 6-31+g(d) basis set. I am using the tight options and an ultrafine > grid in the G98w job route. This works great. But when I include the > keyword > option Freq=hindered the job fails claiming a problem in the number of > degrees of freedom (DOF). On inspection on the coordinates of the benzene > ring it can been seen that the C where the propyl group is attached is out > of plane. And thus causing the problem I have with the DOF. I have tried > manually correcting the coordinates and repeating the job but it reverts > to > the failing state. Can anyone shed some light on this problem? What do I > need to do to to overcome this problem. I could simply remove the keyword > option "hindered" but this would affect the absolute entropy value which I > am looking for. > > TIA > Ian > > Ian Hovell - Ph.D. > NUCLEO DE MODELAGEM MOLECULAR-NMM > Centro de Tecnologia Mineral - CETEM > Ministerio da Cijncia e da Tecnologia- MCT > Avenida Ipj, No 900 - Cidade Universitaria > Ilha do Fundco Rio de Janeiro RJ Brasil > CEP 21941-590 > tel 00 55 (xx) 3865 7344 ou 3865 - 7216 > Fax 00 55 (xx) 22602837 ou 2290-4286 > e-mail hovell-.at.-cetem.gov.br > > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line > and send your message to: CHEMISTRY-.at.-ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST-.at.-ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl-.at.-ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > From chemistry-request@ccl.net Thu Sep 4 16:16:27 2003 Received: from kelly.bath.ac.uk (kelly.bath.ac.uk [138.38.32.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h84KGRqG012046 for ; Thu, 4 Sep 2003 16:16:27 -0400 Received: from amos.bath.ac.uk ([138.38.32.36] ident=mmdf) by kelly.bath.ac.uk with smtp id 19v0Wp-0003WO-57; Thu, 04 Sep 2003 21:16:27 +0100 Received: from prpcn144 ( prpc-n144.bath.ac.uk [138.38.128.144] ) by bath.ac.uk id aa21680 ; 4 Sep 2003 21:16 +0100 From: James Robinson To: Ian Hovell , "=?iso-8859-1?Q?Chemistry_\\=28Correio_eletr=F4nico\\=29?=" Subject: RE: Optimising propylbenzene Date: Thu, 4 Sep 2003 21:17:17 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) In-Reply-To: <216FE3CA3D4DD611AE2600105AD16BDFD56BB9:at:correio.cetem.gov.br> X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Importance: Normal X-Scanner: 691c046029d51a0485423cc6079e4651fce8928f Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h84KGRqG012047 The only other things I can think of might be to use ub3lyp/6-31+G(d), include nosymm keyword and maybe reduce the step size with IOp(1/8=n), default is 30, use 5 maybe. I had some problems with some b3lyp optimsation earlier this year. I got around the problem by performing scans with HF/3-21G(d) and then capturing the coordinates and writing XYZ files for the two minima and the highest point on the scan. Then I wrote a QST3 file with b3lyp keyword and the calculation then behaved! Have you tried a opt=stable calculation to check that you have a sensible wavefunction? You could maybe constrain some geometries, as in fix the aromatic ring ( fix dihedrals to zero around the carbons in the aromatic ring ) to be flat and then run the optimisation again. These are just ideas and you might think I am mad. james -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request:at:ccl.net]On Behalf Of Ian Hovell Sent: 04 September 2003 17:36 To: Chemistry (Correio eletrtnico) Subject: CCL:Optimising propylbenzene Dear CCLers, Thanks to James, David and elwars (sugestions to try single point, no symmetry and basis set problem respectively) I have tried all of their ideas and have still not managed to solve my problem. I have found that the same situation occurs with toluene and ethylbenzene. It is possible to change the maximum value of the estimated barrier for identification of internal rotation (defualt is 20 kcal/mol) by using freq=readinfo. If I were to change this value what would a suitable value(s) be for these molecules? TIA Ian > Dear CCLers, > I have recently been trying to optimise propylbenzene at the B3LYP DFT > level > using a 6-31+g(d) basis set. I am using the tight options and an ultrafine > grid in the G98w job route. This works great. But when I include the > keyword > option Freq=hindered the job fails claiming a problem in the number of > degrees of freedom (DOF). On inspection on the coordinates of the benzene > ring it can been seen that the C where the propyl group is attached is out > of plane. And thus causing the problem I have with the DOF. I have tried > manually correcting the coordinates and repeating the job but it reverts > to > the failing state. Can anyone shed some light on this problem? What do I > need to do to to overcome this problem. I could simply remove the keyword > option "hindered" but this would affect the absolute entropy value which I > am looking for. > > TIA > Ian > > Ian Hovell - Ph.D. > NUCLEO DE MODELAGEM MOLECULAR-NMM > Centro de Tecnologia Mineral - CETEM > Ministerio da Cijncia e da Tecnologia- MCT > Avenida Ipj, No 900 - Cidade Universitaria > Ilha do Fundco Rio de Janeiro RJ Brasil > CEP 21941-590 > tel 00 55 (xx) 3865 7344 ou 3865 - 7216 > Fax 00 55 (xx) 22602837 ou 2290-4286 > e-mail hovell:at:cetem.gov.br > > > > > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST:at:ccl.net > > > > > -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY:at:ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST:at:ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jkl:at:ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+