From owner-chemistry@ccl.net Tue Mar 10 04:22:01 2015
From: "Henrique Junior henriquecsj^^gmail.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Molecular Magnetism
Message-Id: <-51099-150310041925-19241-NS2kL+OTxMDFI+qm4z+jIg**server.ccl.net>
X-Original-From: Henrique Junior <henriquecsj{:}gmail.com>
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Date: Tue, 10 Mar 2015 05:18:39 -0300
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Sent to CCL by: Henrique Junior [henriquecsj###gmail.com]
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I'm just starting my work with molecular magnetism and most of the time
I'll be simulating and comparing magnetic properties of different molecules=
.
I'm still unsure of what is the best software to achieve better results:
G09, ORCA, NWChem, MOPAC or any other more suitable for the task?
Any advice will be much appreciated.

Thank you

--=20
*Henrique C. S. Junior*
Qu=C3=ADmico Industrial - UFRRJ
Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ
Centro de Processamento de Dados - PMP

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<div dir=3D"ltr"><div class=3D"gmail_default" style=3D"font-family:monospac=
e,monospace"><div class=3D"gmail_default" style=3D"font-family:monospace,mo=
nospace"><div dir=3D"ltr" style=3D"color:rgb(0,0,0);font-family:&quot;Couri=
er New&quot;,courier,monaco,monospace,sans-serif;font-size:13px">I&#39;m
 just starting my work with molecular magnetism and most of the time=20
I&#39;ll be simulating and comparing magnetic properties of different=20
molecules.</div><div dir=3D"ltr" style=3D"color:rgb(0,0,0);font-family:&quo=
t;Courier New&quot;,courier,monaco,monospace,sans-serif;font-size:13px">I&#=
39;m
 still unsure of what is the best software to achieve better results:=20
G09, ORCA, NWChem, MOPAC or any other more suitable for the task?</div><div=
 dir=3D"ltr" style=3D"color:rgb(0,0,0);font-family:&quot;Courier New&quot;,=
courier,monaco,monospace,sans-serif;font-size:13px">Any advice will be much=
 appreciated.</div><div dir=3D"ltr" style=3D"color:rgb(0,0,0);font-family:&=
quot;Courier New&quot;,courier,monaco,monospace,sans-serif;font-size:13px">=
<br></div><div dir=3D"ltr" style=3D"color:rgb(0,0,0);font-family:&quot;Cour=
ier New&quot;,courier,monaco,monospace,sans-serif;font-size:13px">Thank you=
</div></div></div><br>-- <br><div class=3D"gmail_signature"><div dir=3D"ltr=
"><div><div dir=3D"ltr"><div><div dir=3D"ltr"><span style=3D"color:rgb(139,=
139,139)"><font face=3D"monospace, monospace"><b><font color=3D"#808080">He=
nrique C. S. Junior</font></b><br>Qu=C3=ADmico Industrial - UFRRJ</font></s=
pan></div><div dir=3D"ltr"><span style=3D"color:rgb(139,139,139)"><font fac=
e=3D"monospace, monospace">Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRR=
J<br>Centro de Processamento de Dados - PMP</font><br></span></div></div></=
div></div></div></div>
</div>

--047d7b86c274b040590510eace7a--


From owner-chemistry@ccl.net Tue Mar 10 05:46:00 2015
From: "Sergio Manzetti sergio.manzetti]_[outlook.com" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian Error message
Message-Id: <-51100-150310054412-15513-3xk8yPgbeAuZ6aRaVKIqSw- -server.ccl.net>
X-Original-From: "Sergio  Manzetti" <sergio.manzetti..outlook.com>
Date: Tue, 10 Mar 2015 05:44:08 -0400


Sent to CCL by: "Sergio  Manzetti" [sergio.manzetti#outlook.com]
Dear all, while doing a gaussian calculation I repeatedly get an unknown message:

 DE(Corr)=  -1.3295411     E(CORR)=     -156.47215863     Delta=-4.77D-08
 NORM(A)=   0.35180931D+01
 Iteration Nr. 974
 **********************
 Unable to allocate file in IGetRW, Len=     -355547 IUnit1= 0.
 Error termination via Lnk1e in /home/apps/g09/g09-dsgroup/g09/l913.exe at Tue Mar  3 21:08:04 2015.
 Job cpu time:  0 days  6 hours 49 minutes  8.2 seconds.


What is the error here?

Thanks


From owner-chemistry@ccl.net Tue Mar 10 07:03:00 2015
From: "partha kundu partha1kundu]|[gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL:G: modeling crystal by gaussian
Message-Id: <-51101-150310065933-19352-2BZu1+asIyv/G9iU9IfMUQ,+,server.ccl.net>
X-Original-From: partha kundu <partha1kundu-$-gmail.com>
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Date: Tue, 10 Mar 2015 16:28:47 +0530
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Sent to CCL by: partha kundu [partha1kundu.:.gmail.com]
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Dear All,
While modeling a crystal structure by Gaussian we neglect the periodic
boundary condition. How far the model is successful in predicting the
property of the solid? What are its limitation?
Partha P. Kundu

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<div dir=3D"ltr"><div>Dear All,<br></div>While modeling a crystal structure=
 by Gaussian we neglect the periodic boundary condition. How far the model =
is successful in predicting the property of the solid? What are its limitat=
ion?<br clear=3D"all"><div><div><div><div class=3D"gmail_signature"><div di=
r=3D"ltr"><div><div><div><span></span> Partha P. Kundu <br></div><br><span>=
</span><span></span></div></div></div></div></div>
</div></div></div>

--001a11359ebe67a0b10510ed0b12--


From owner-chemistry@ccl.net Tue Mar 10 10:41:00 2015
From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor++fluor.quimica.uniovi.es" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL:G: modeling crystal by gaussian
Message-Id: <-51102-150310093336-22852-rbCtq7yNQjC1F+YtCPp25Q]![server.ccl.net>
X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal <victor[-]fluor.quimica.uniovi.es>
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Date: Tue, 10 Mar 2015 14:29:38 +0100
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Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor(0)fluor.quimica.uniovi.es]
On Tue, Mar 10, 2015 at 04:28:47PM +0530, partha kundu partha1kundu]|[gmail.com wrote:
> Dear All,
> While modeling a crystal structure by Gaussian we neglect the periodic
> boundary condition. How far the model is successful in predicting the
> property of the solid? What are its limitation?
> Partha P. Kundu

Partha,

1) What do you mean by neglect the PBC (periodic boundary condition)?

2) I never used gaussian to study a crystal, given the large number of
   available solid state codes (crystal, wien2k, quantum espresso, elk,
   adf, vasp,  ...).

3) However, gaussian uses the PBC model to study crystals, if I
   understand correctly.

4) If you mean that the crystal is assumed to be infinite and the
   surface is not considered, then you have your answer and you have
   the main limitations of the PBC: the surface properties.

5) Of course, gaussian has other technical limitattions and that's
   the main reason why gaussian is not much used in the study of solids.

Regards,
        Víctor Luaña
--
     .  .    "The hardest part in solving a problem is recognizing
    / `' \   its existence. Learning the causes CAN be the road to
   /(o)(o)\  the solution."
  /`. \/ .'\          -- ¿?
 /   '`'`   \ "Lo mediocre es peor que lo bueno, pero también es peor
 |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
 |  |'`'`|  | actitud"
  \/`'`'`'\/          -- Jorge Wasenberg, 2015
===(((==)))==================================+=========================
!            Dr.Víctor Luaña                 ! Mediocre is worse than
! Departamento de Química Física y Analítica ! good, but it is also
! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
! e-mail:   victor * fluor.quimica.uniovi.es   ! mediocrity is not a grade,
! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
+--------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/  (being reworked)


From owner-chemistry@ccl.net Tue Mar 10 22:02:01 2015
From: "Shawkat Islam sislam:-:swin.edu.au" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL:G: How to do EDA (energy decomposition analysis using gaussian g09?
Message-Id: <-51103-150310220053-15833-xT08Ewhc0dMlR6bX3QmSIw[A]server.ccl.net>
X-Original-From: "Shawkat  Islam" <sislam---swin.edu.au>
Date: Tue, 10 Mar 2015 22:00:51 -0400


Sent to CCL by: "Shawkat  Islam" [sislam%swin.edu.au]
Hello CCL users,

I want to use energy decomposition analysis based on the atom fragmentation 
in gaussian g09.

Can anybody tell me how to do it? What is the keyword?


Thanks
Shawkat
Australia


From owner-chemistry@ccl.net Tue Mar 10 22:58:01 2015
From: "Kaushik Hatua kaushikhatua#,#yahoo.in" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian Error message
Message-Id: <-51104-150310225544-4007-RX/dQVlgs66aSETDwoF65g]^[server.ccl.net>
X-Original-From: Kaushik Hatua <kaushikhatua~!~yahoo.in>
Content-Type: multipart/alternative;
	boundary="_A83099DC-9163-4012-8F2F-7FAC2B5D278E_"
Date: Wed, 11 Mar 2015 08:25:28 +0530
MIME-Version: 1.0


Sent to CCL by: Kaushik Hatua [kaushikhatua * yahoo.in]
--_A83099DC-9163-4012-8F2F-7FAC2B5D278E_
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain; charset="utf-8"

I guess it is CC calculation and might be a memory problem.

Sent from Nokia Lumia=20

-----Original Message-----
> From: "Sergio Manzetti sergio.manzetti]_[outlook.com" <owner-chemistry!^!ccl.=
net>
Sent: =E2=80=8E10-=E2=80=8E03-=E2=80=8E2015 04:17 PM
To: "Hatua, Kaushik " <kaushikhatua!^!yahoo.in>
Subject: CCL:G: Gaussian Error message


Sent to CCL by: "Sergio  Manzetti" [sergio.manzetti#outlook.com]
Dear all, while doing a gaussian calculation I repeatedly get an unknown me=
ssage:

 DE(Corr)=3D  -1.3295411     E(CORR)=3D     -156.47215863     Delta=3D-4.77=
D-08
 NORM(A)=3D   0.35180931D+01
 Iteration Nr. 974
 **********************
 Unable to allocate file in IGetRW, Len=3D     -355547 IUnit1=3D 0.
 Error termination via Lnk1e in /home/apps/g09/g09-dsgroup/g09/l913.exe at =
Tue Mar  3 21:08:04 2015.
 Job cpu time:  0 days  6 hours 49 minutes  8.2 seconds.


What is the error here?

Thanks



-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--_A83099DC-9163-4012-8F2F-7FAC2B5D278E_
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Content-Type: text/html; charset="utf-8"

<html><head><meta http-equiv=3D"Content-Type" content=3D"text/html; charset=
=3Dutf-8"></head><body><div><div style=3D"font-family: Calibri,sans-serif; =
font-size: 11pt;">I guess it is CC calculation and might be a memory proble=
m.<br><br>Sent from Nokia Lumia </div></div><div dir=3D"ltr"><hr><span styl=
e=3D"font-family: Calibri,sans-serif; font-size: 11pt; font-weight: bold;">=
> From: </span><span style=3D"font-family: Calibri,sans-serif; font-size: 11p=
t;"><a href=3D"mailto:owner-chemistry!^!ccl.net">Sergio Manzetti sergio.manze=
tti]_[outlook.com</a></span><br><span style=3D"font-family: Calibri,sans-se=
rif; font-size: 11pt; font-weight: bold;">Sent: </span><span style=3D"font-=
family: Calibri,sans-serif; font-size: 11pt;">=E2=80=8E10-=E2=80=8E03-=E2=
=80=8E2015 04:17 PM</span><br><span style=3D"font-family: Calibri,sans-seri=
f; font-size: 11pt; font-weight: bold;">To: </span><span style=3D"font-fami=
ly: Calibri,sans-serif; font-size: 11pt;"><a href=3D"mailto:kaushikhatua!^!ya=
hoo.in">Hatua, Kaushik </a></span><br><span style=3D"font-family: C=
alibri,sans-serif; font-size: 11pt; font-weight: bold;">Subject: </span><sp=
an style=3D"font-family: Calibri,sans-serif; font-size: 11pt;">CCL:G: Gauss=
ian Error message</span><br><br></div><br>Sent to CCL by: "Sergio&nbsp; Man=
zetti" [sergio.manzetti#outlook.com]<br>Dear all, while doing a gaussian ca=
lculation I repeatedly get an unknown message:<br><br> DE(Corr)=3D&nbsp; -1=
.3295411&nbsp;&nbsp;&nbsp;&nbsp; E(CORR)=3D&nbsp;&nbsp;&nbsp;&nbsp; -156.47=
215863&nbsp;&nbsp;&nbsp;&nbsp; Delta=3D-4.77D-08<br> NORM(A)=3D&nbsp;&nbsp;=
 0.35180931D+01<br> Iteration Nr. 974<br> **********************<br> Unable=
 to allocate file in IGetRW, Len=3D&nbsp;&nbsp;&nbsp;&nbsp; -355547 IUnit1=
=3D 0.<br> Error termination via Lnk1e in /home/apps/g09/g09-dsgroup/g09/l9=
13.exe at Tue Mar&nbsp; 3 21:08:04 2015.<br> Job cpu time:&nbsp; 0 days&nbs=
p; 6 hours 49 minutes&nbsp; 8.2 seconds.<br><br><br>What is the error here?=
<br><br>Thanks<br><br><br><br>-=3D This is automatically added to each mess=
age by the mailing script =3D-<br>To recover the email address of the autho=
r of the message, please change<br>the strange characters on the top line t=
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<br<br>&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;<br><b=
r<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; http://www.ccl.=
net/chemistry/sub_unsub.shtml<br><br>Before posting, check wait time at: ht=
tp://www.ccl.net<br><br<br>Conferences: http:=
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s: http://www.ccl.net/chemistry/searchccl/index.shtml<br><br>If your mail b=
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