From owner-chemistry@ccl.net Tue Apr 15 00:27:00 2008
From: "Pablo A Denis pablod-.-fq.edu.uy" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: Ubuntu + ifort
Message-Id: <-36729-080414235737-12938-WzPAl+q2ObipMAJqZsUfWA,+,server.ccl.net>
X-Original-From: "Pablo A Denis" <pablod*|*fq.edu.uy>
Date: Mon, 14 Apr 2008 23:57:33 -0400


Sent to CCL by: "Pablo A Denis" [pablod : fq.edu.uy]
Dear CCLers,

             I am trying to install QM programs like GAMESS, CPMD etc. using Ubuntu 7.1 (64bit). I have installed ifotrt 10.1 and mkl. My problem is that when I try to compile it does not find the ifort. I guess that there is some problem with by bash.bashrc but I can find what is wrong. I have added the ifort and mkl enviromental variables to the bash... 

Any hint?

Thanks in advance.

                             Pablo


From owner-chemistry@ccl.net Tue Apr 15 03:17:00 2008
From: "surya soumya_samineni]~[rediffmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: VASP calculation
Message-Id: <-36730-080415022448-7457-RG4R9l9ct8ALjU4UEF3lQg{}server.ccl.net>
X-Original-From: "surya " <soumya_samineni=rediffmail.com>
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Sent to CCL by: "surya " [soumya_samineni . rediffmail.com]
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Hi,=0A=0ATry to switch off LORBIT flag (if it is switched on by any chance =
..)=0Aand rerun ur calcualtions with different RWIGS values=0A=0Arajesh=0A=
=0A=0A=0A=0AOn Mon, 14 Apr 2008 Anouar Benali Anouar.Benali::ensiacet.fr wr=
ote :=0A>=0A>Sent to CCL by: Anouar Benali [Anouar.Benali*ensiacet.fr]=0A>H=
i=0A>=0A>I don't know if many of you use the Vienna Ab-initio Simulation Pa=
ckage (VASP) but i tried to work on the charges calculations by increasing =
or decreasing the Wigner-Sietz radius.=0A>=0A>=0A>I tried to encrease or de=
crease the RWIGS parameter onthe INCAR file, but somehow no matter what val=
ue I choose, nothing happens on the charges calculations.=0A>=0A>The RWIGS =
parameter is supposed to be the Wigner Sitez radius, so by decreasing it I =
should have taken less electrons in account. but even by entering an non co=
herent value nothing changes at all. I can see on the OUTCAR file that it h=
as been taking in account, so vasp chooses the one i entered but it doesn't=
 change a thing.=0A>=0A>The main problem comes from the fact that while stu=
diying Aluminum, the charges calculations give only 0.8 electron instead of=
 the 3 valence electrons on Al.=0A>=0A>Is there something i did wrong?=0A>=
=0A>Thank you very much=0A>=0A>Anouar Benali=0A>Ph. D student/^=0A>//CIRIMA=
T, ENSIACET=0A>UMR CNRS 5085=0A>118 route de Narbonne, 31077 Toulouse cedex=
 4/=0A>=0A>=0A>=0A>-=3D This is automatically added to each message by the =
mailing script =3D-=0A>To recover the email address of the author of the me=
ssage, please change=0A>the strange characters on the top line to the || sig=
n. You can also=0A=0A=
>=0A=0A>      http://www.c=
cl.net/cgi-bin/ccl/send_ccl_message=0A>=0A>E-mail to administrators: CHEMIS=
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b_unsub.shtml=0A>=0A=
=0A>=0AConferences: http://server.ccl.net/che=
mistry/announcements/conferences/=0A>=0A>Search Messages: http://www.ccl.ne=
t/htdig  (login: ccl, Password: search)=0A>=0A>If your mail bounces from CC=
L with 5.7.1 error, check:=0A=0A>=0A>==0A>=0A>=0A=0A=0Aw=
ith best wishes=0D=0Asoumya=0D=0A
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<P>=0AHi,<BR>=0A<BR>=0ATry to switch off LORBIT flag (if it is switched on =
by any chance ..)<BR>=0Aand rerun ur calcualtions with different RWIGS valu=
es<BR>=0A<BR>=0Arajesh<BR>=0A<BR>=0A<BR>=0A<BR>=0A<BR>=0AOn Mon, 14 Apr 200=
8 Anouar Benali Anouar.Benali::ensiacet.fr wrote :<BR>=0A&gt;<BR>=0A&gt;Sen=
t to CCL by: Anouar Benali [Anouar.Benali*ensiacet.fr]<BR>=0A&gt;Hi<BR>=0A&=
gt;<BR>=0A&gt;I don't know if many of you use the Vienna Ab-initio Simulati=
on Package (VASP) but i tried to work on the charges calculations by increa=
sing or decreasing the Wigner-Sietz radius.<BR>=0A&gt;<BR>=0A&gt;<BR>=0A&gt=
;I tried to encrease or decrease the RWIGS parameter onthe INCAR file, but =
somehow no matter what value I choose, nothing happens on the charges calcu=
lations.<BR>=0A&gt;<BR>=0A&gt;The RWIGS parameter is supposed to be the Wig=
ner Sitez radius, so by decreasing it I should have taken less electrons in=
 account. but even by entering an non coherent value nothing changes at all=
. I can see on the OUTCAR file that it has been taking in account, so vasp =
chooses the one i entered but it doesn't change a thing.<BR>=0A&gt;<BR>=0A&=
gt;The main problem comes from the fact that while studiying Aluminum, the =
charges calculations give only 0.8 electron instead of the 3 valence electr=
ons on Al.<BR>=0A&gt;<BR>=0A&gt;Is there something i did wrong?<BR>=0A&gt;<=
BR>=0A&gt;Thank you very much<BR>=0A&gt;<BR>=0A&gt;Anouar Benali<BR>=0A&gt;=
Ph. D student/^<BR>=0A&gt;//CIRIMAT, ENSIACET<BR>=0A&gt;UMR CNRS 5085<BR>=
=0A&gt;118 route de Narbonne, 31077 Toulouse cedex 4/<BR>=0A&gt;<BR>=0A&gt;=
<BR>=0A&gt;<BR>=0A&gt;-=3D This is automatically added to each message by t=
he mailing script =3D-<BR>=0A&gt;To recover the email address of the author=
 of the message, please change<BR>=0A&gt;the strange characters on the top =
line to the || sign. You can also<BR>=0A&gt;look up the X-Original-From: lin=
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||ccl.net or use:<BR>=0A&gt;&nbsp; &nbsp; &nbsp; http://www.ccl.net/cgi-bin/=
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<BR>=0A&gt;Conferences: http://server.ccl.net/=
chemistry/announcements/conferences/<BR>=0A&gt;<BR>=0A&gt;Search Messages: =
http://www.ccl.net/htdig&nbsp; (login: ccl, Password: search)<BR>=0A&gt;<BR=
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I: http://www.ccl.net/chemistry/aboutccl/instructions/<BR>=0A&gt;<BR>=0A&gt=
;<BR>=0A=0A</P>=0A=0A=0Awith best&nbsp;wishes=0D<br>=0Asoumya=0D<br>=0A<br>=
<br>=0A<Table border=3D0 Width=3D644 Height=3D57 cellspacing=3D0 cellpaddin=
g=3D0 style=3D'font-family:Verdana;font-size:11px;line-height:15px;'><TR><t=
d><img src =3D'http://imadworks.rediff.com/cgi-bin/AdWorks/adimage.cgi/2087=
310_2079844/creative_2087453.jpg'  alt=3D'JS RED'  border=3D0></td></TR></T=
able>
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From owner-chemistry@ccl.net Tue Apr 15 03:51:00 2008
From: "nee MI neerajmisra_+_hotmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: gaussian output
Message-Id: <-36731-080415032050-15001-J9pkSqFr45Mr7lNj4nZb3g|a|server.ccl.net>
X-Original-From: "nee  MI" <neerajmisra^hotmail.com>
Date: Tue, 15 Apr 2008 03:20:46 -0400


Sent to CCL by: "nee  MI" [neerajmisra[A]hotmail.com]
DEAR CCLER'S
             AFTER RUNNING A 27 ATOM STRUCTURE FOR HF AND DFT CALCULATIONS I GET A DIFFERENT STRUCTURE IN THE OUTPUT( I MEAN THE OUTPUT STRUCTURE IS DIFFERENT FROM THE INPUT).
IS THERE ANY EXPLANATION FOR THIS?


From owner-chemistry@ccl.net Tue Apr 15 04:43:01 2008
From: "Lukasz Cwiklik cwiklik||gmail.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL:G: parallel processing in Gaussian
Message-Id: <-36732-080415044004-30612-EsNfr6an51/cN72tvjlIVA*_*server.ccl.net>
X-Original-From: "Lukasz Cwiklik" <cwiklik__gmail.com>
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Date: Tue, 15 Apr 2008 11:39:42 +0300
MIME-Version: 1.0


Sent to CCL by: "Lukasz Cwiklik" [cwiklik(!)gmail.com]
On Mon, Apr 14, 2008 at 10:48 PM, Alexander Hoepker
achoepker!A!gmail.com <owner-chemistry,ccl.net> wrote:
>
>  Sent to CCL by: "Alexander Hoepker" [achoepker%x%gmail.com]
>  I'm a running Gaussian 03 calculations on a dual quad core xeon
>  machine (Linux) with a total of 16 GB and would like to take advantage
>  of all eight cores.
>  I used the %NProcShared=8 command and this appeared to work just fine.
>  However, the number of shared processors keeps getting reduced.
>
>  CouldSu: requested number of processors reduced to : 2 ShMem   1 Linda
>
>  Should the number of processors shared be 2 instead and would it take
>  advantage of all eight cores? Also, why does it mention Linda if I'm
>  not trying to parallel process with separate machines?
>

Dear Alexander,
I am also running Gaussian03 on dual quad core Xeon machine under Linux using:
%nprocshared=8
I get in the output:
***
%nprocshared=8
Will use up to    8 processors via shared memory.
***
and indeed it uses 8 CPUs for calculations in my case. So in principle
your input with 8 processors  is correct. Are you starting Gaussian
using g03 binary or some extra scripts (Linda seems to be started
unnecessarily)?

Best,
Lukasz

-- 
Lukasz Cwiklik
http://cwiklik.wordpress.com


From owner-chemistry@ccl.net Tue Apr 15 05:29:00 2008
From: "Herbert Fruchtl herbert.fruchtl{:}st-andrews.ac.uk" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: gaussian output
Message-Id: <-36733-080415050608-12308-mIEgMjoUoCy79UMqIYzFdw(!)server.ccl.net>
X-Original-From: Herbert Fruchtl <herbert.fruchtl ~ st-andrews.ac.uk>
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Date: Tue, 15 Apr 2008 09:35:39 +0100
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Sent to CCL by: Herbert Fruchtl [herbert.fruchtl%x%st-andrews.ac.uk]
If you really have a different structure, you probably have the OPT 
keyword in there.

More likely, you are looking at the coordinates in "standard 
orientation". Gaussian rotates and translates a molecule into its own 
coordinate system. This does not change the structure (the distances and 
angles between atoms).

   Herbert

nee MI neerajmisra_+_hotmail.com wrote:
> Sent to CCL by: "nee  MI" [neerajmisra[A]hotmail.com]
> DEAR CCLER'S
>              AFTER RUNNING A 27 ATOM STRUCTURE FOR HF AND DFT CALCULATIONS I GET A DIFFERENT STRUCTURE IN THE OUTPUT( I MEAN THE OUTPUT STRUCTURE IS DIFFERENT FROM THE INPUT).
> IS THERE ANY EXPLANATION FOR THIS?> 
> 

-- 
Herbert Fruchtl
EaStCHEM Fellow
School of Chemistry
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532

I'm not making this up. (Dave Barry)


From owner-chemistry@ccl.net Tue Apr 15 11:30:01 2008
From: "Negi, Surendra S. ssnegi]=[utmb.edu" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: Ubuntu + ifort
Message-Id: <-36734-080415111023-19382-3G6L2CnMl2KjM0DLj2Qb8A .. server.ccl.net>
X-Original-From: "Negi, Surendra S." <ssnegi(a)utmb.edu>
Content-class: urn:content-classes:message
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Date: Tue, 15 Apr 2008 10:10:09 -0500
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Sent to CCL by: "Negi, Surendra S." [ssnegi#,#utmb.edu]

Please check your dir structure and set the ifort and mkl path in .cshrc =
file(if using tcsh) as=20

setenv MKL_HOME /opt/intel/mkl/10.0.1.014/
setenv LD_LIBRARY_PATH =
/opt/intel/fc/10.1.015/lib:/opt/intel/mkl/10.0.1.014

use export in bash shell.


-----Original Message-----
> From: Pablo A Denis pablod-.-fq.edu.uy [mailto:owner-chemistry ~ ccl.net]
Sent: Mon 4/14/2008 10:57 PM
To: Negi, Surendra S.
Subject: CCL: Ubuntu + ifort
=20

Sent to CCL by: "Pablo A Denis" [pablod : fq.edu.uy]
Dear CCLers,

             I am trying to install QM programs like GAMESS, CPMD etc. =
using Ubuntu 7.1 (64bit). I have installed ifotrt 10.1 and mkl. My =
problem is that when I try to compile it does not find the ifort. I =
guess that there is some problem with by bash.bashrc but I can find what =
is wrong. I have added the ifort and mkl enviromental variables to the =
bash...=20

Any hint?

Thanks in advance.

                             Pablo



-=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=20Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: =
search)http://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Tue Apr 15 12:28:01 2008
From: "Close, David M. CLOSED##mail.etsu.edu" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: parallel processing in Gaussian
Message-Id: <-36735-080415122705-17563-+kLRHPYrfJDI8PzOibj/hg^_^server.ccl.net>
X-Original-From: "Close, David M." <CLOSED+/-mail.etsu.edu>
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	charset="us-ascii"
Date: Tue, 15 Apr 2008 12:27:19 -0400
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Sent to CCL by: "Close, David M." [CLOSED###mail.etsu.edu]
Alexander:

You have a good idea here.  You can indeed use normal Gaussian code to
run jobs on several processors.  But it is not as simple as using the
keyword NProcs=3D2.  You also have to allocate memory.  You can either
modify the kernel to do this, or you can take care of this on boot-up.
You need to write something like     echo  "memory size per processor"
>/proc/sys/kernel/shmmax  There is a thread on the CCL archive that
describes how to allocate the memory.
Regards, Dave Close

-----Original Message-----
> From: owner-chemistry!A!ccl.net [mailto:owner-chemistry!A!ccl.net]=20
Sent: Tuesday, April 15, 2008 4:40 AM
To: Close, David M.
Subject: CCL:G: parallel processing in Gaussian


Sent to CCL by: "Lukasz Cwiklik" [cwiklik(!)gmail.com]
On Mon, Apr 14, 2008 at 10:48 PM, Alexander Hoepker
achoepker!A!gmail.com <owner-chemistry+*+ccl.net> wrote:
>
>  Sent to CCL by: "Alexander Hoepker" [achoepker%x%gmail.com]
>  I'm a running Gaussian 03 calculations on a dual quad core xeon
>  machine (Linux) with a total of 16 GB and would like to take
advantage
>  of all eight cores.
>  I used the %NProcShared=3D8 command and this appeared to work just
fine.
>  However, the number of shared processors keeps getting reduced.
>
>  CouldSu: requested number of processors reduced to : 2 ShMem   1
Linda
>
>  Should the number of processors shared be 2 instead and would it take
>  advantage of all eight cores? Also, why does it mention Linda if I'm
>  not trying to parallel process with separate machines?
>

Dear Alexander,
I am also running Gaussian03 on dual quad core Xeon machine under Linux
using:
%nprocshared=3D8
I get in the output:
***
%nprocshared=3D8
Will use up to    8 processors via shared memory.
***
and indeed it uses 8 CPUs for calculations in my case. So in principle
your input with 8 processors  is correct. Are you starting Gaussian
using g03 binary or some extra scripts (Linda seems to be started
unnecessarily)?

Best,
Lukasz

--=20
Lukasz Cwiklik
http://cwiklik.wordpress.com



-=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

From owner-chemistry@ccl.net Tue Apr 15 13:04:00 2008
From: "Simon Budzak budzak!^!fpv.umb.sk" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL:G: DFT for stacking
Message-Id: <-36736-080415100430-9641-IHVngzbU4JVZXOCmxO0efg:-:server.ccl.net>
X-Original-From: "Simon  Budzak" <budzak^-^fpv.umb.sk>
Date: Tue, 15 Apr 2008 10:04:27 -0400


Sent to CCL by: "Simon  Budzak" [budzak-,-fpv.umb.sk]
Dear CLL users,

I am trying to optimize some stacking complexes. Instead of MP2 and CCSD(T)
methods I would like to use for bigger systems DFT. 
I know about vdW correction that it is implemented in ORCA (DFT-D) 
and MPWB1K in Gaussian. 
Are there any other functionals which should I use for correct description of such complexes?

Thanks for your help in advance

Simon 




Simon Budzak
Department of Chemistry
Faculty of Natural Science
Matej Bel University
Banska Bystrica
Slovakia


From owner-chemistry@ccl.net Tue Apr 15 13:39:00 2008
From: "Xiao-J Tan xjtan_2000!^!hotmail.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: Linux workstation configuration
Message-Id: <-36737-080414235650-12583-wqbBvo1KvyyKDN6vxFYqyQ#,#server.ccl.net>
X-Original-From: "Xiao-J  Tan" <xjtan_2000%x%hotmail.com>
Date: Mon, 14 Apr 2008 23:56:47 -0400


Sent to CCL by: "Xiao-J  Tan" [xjtan_2000:hotmail.com]

Hi there,

Can anyone here suggest me a Linux workstation configuration which can run sybyl or/and insight II(Better be more recently released computer model)?

What I need to note when I buy a Linux workstation which will be used for sybyl and insight II?

Thanks in advance!

XJ


From owner-chemistry@ccl.net Tue Apr 15 14:13:00 2008
From: "Nilson Tavares Filho nilsontfilho/a\gmail.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: Ubuntu + ifort
Message-Id: <-36738-080415092841-5159-aNaojEnNkik/bYJVvV+p1A . server.ccl.net>
X-Original-From: Nilson Tavares Filho <nilsontfilho*|*gmail.com>
Content-Transfer-Encoding: 7bit
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Date: Tue, 15 Apr 2008 09:31:22 -0300
MIME-Version: 1.0


Sent to CCL by: Nilson Tavares Filho [nilsontfilho ~~ gmail.com]
Pablo A Denis pablod-.-fq.edu.uy wrote:

Hi Pablo,

Did you sourced the "ifortvars.sh" file?

> Sent to CCL by: "Pablo A Denis" [pablod : fq.edu.uy]
> Dear CCLers,
>
>              I am trying to install QM programs like GAMESS, CPMD etc. using Ubuntu 7.1 (64bit). I have installed ifotrt 10.1 and mkl. My problem is that when I try to compile it does not find the ifort. I guess that there is some problem with by bash.bashrc but I can find what is wrong. I have added the ifort and mkl enviromental variables to the bash... 
>
> Any hint?
>
> Thanks in advance.
>
>                              Pablo
>
>
>
>


From owner-chemistry@ccl.net Tue Apr 15 14:48:01 2008
From: "nee MI neeraj%vedicfire.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: gaussian output
Message-Id: <-36739-080415030614-12392-eJX8e3k/uaMacvxBZLCB/g.@.server.ccl.net>
X-Original-From: "nee  MI" <neeraj{=}vedicfire.com>
Date: Tue, 15 Apr 2008 03:06:10 -0400


Sent to CCL by: "nee  MI" [neeraj-*-vedicfire.com]
DEAR CCLER'S
             AFTER RUNNING A 27 ATOM STRUCTURE FOR HF AND DFT CALCULATIONS I GET A DIFFERENT STRUCTURE IN THE OUTPUT( I MEAN THE OUTPUT STRUCTURE IS DIFFERENT FROM THE INPUT).
IS THERE ANY EXPLANATION FOR THIS?


From owner-chemistry@ccl.net Tue Apr 15 15:24:00 2008
From: "Xiao-J Tan xjtan_2000(_)hotmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Linux workstation configuration
Message-Id: <-36740-080415091253-3084-S5C7zrNjV0bzhM9dwgPLXQ^_^server.ccl.net>
X-Original-From: "Xiao-J  Tan" <xjtan_2000**hotmail.com>
Date: Tue, 15 Apr 2008 09:12:48 -0400


Sent to CCL by: "Xiao-J  Tan" [xjtan_2000 : hotmail.com]
Hi there,

Can anyone here suggest me a Linux workstation configuration which can run sybyl or/and insight II(Better be more recently released computer model)?

What I need to note when I buy a Linux workstation which will be used for sybyl and insight II?

Thanks in advance!

XJ


From owner-chemistry@ccl.net Tue Apr 15 15:58:01 2008
From: "marcel.swart^-^icrea.es" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL:G: DFT for stacking
Message-Id: <-36741-080415140450-20634-Opfp0RYGtTO3gCZ2VNCYdg.@.server.ccl.net>
X-Original-From: marcel.swart]|[icrea.es
Content-Disposition: inline
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	format="flowed"
Date: Tue, 15 Apr 2008 20:04:33 +0200
MIME-Version: 1.0


Sent to CCL by: marcel.swart- -icrea.es
See:

M. Swart, T. van der Wijst, C. Fonseca Guerra and F.M. Bickelhaupt
"Pi-pi stacking tackled with Density Functional Theory"
J. Mol. Model. 2007, 13, 1245-1257

Quoting "Simon Budzak budzak!^!fpv.umb.sk" <owner-chemistry]_[ccl.net>:

>
> Sent to CCL by: "Simon  Budzak" [budzak-,-fpv.umb.sk]
> Dear CLL users,
>
> I am trying to optimize some stacking complexes. Instead of MP2 and CCSD(T=
)
> methods I would like to use for bigger systems DFT.
> I know about vdW correction that it is implemented in ORCA (DFT-D)
> and MPWB1K in Gaussian.
> Are there any other functionals which should I use for correct  =20
> description of such complexes?
>
> Thanks for your help in advance
>
> Simon
>
>
>
>
> Simon Budzak
> Department of Chemistry
> Faculty of Natural Science
> Matej Bel University
> Banska Bystrica
> Slovakia
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D=
->
>
>


From owner-chemistry@ccl.net Tue Apr 15 16:36:01 2008
From: "David Gallagher gallagher.da]~[gmail.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: MOPAC2007 now available in ChemBio3D
Message-Id: <-36742-080415142421-3148-Dm3cfycScGxCrnSNt5I9mQ-$-server.ccl.net>
X-Original-From: David Gallagher <gallagher.da|-|gmail.com>
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Date: Tue, 15 Apr 2008 10:58:52 -0700
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Sent to CCL by: David Gallagher [gallagher.da_-_gmail.com]
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MOPAC2007 (http://MOPAC2007.com) with the new PM6 method is now 
available to work with the latest release of ChemBio3D from 
CambridgeSoft.  This MOPAC2007 upgrade is free to 
academics.  ChemBio3D provides an easy-to-use graphical interface for 
building molecules and visualizing the results of MOPAC 
calculations.  More information at: 
http://www.cambridgesoft.com/news/details/?News=111

For availability of MOPAC2007 for your version of ChemBio3D, please 
contact <mailto:support*|*cambridgesoft.com>support*|*cambridgesoft.com

David Gallagher
CACheResearch.com  
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<html>
<body>
MOPAC2007
(<a href="http://mopac2007.com/" eudora="autourl">http://MOPAC2007.com</a>
) with the new PM6 method is now available to work with the latest
release of ChemBio3D from CambridgeSoft.&nbsp; This MOPAC2007 upgrade is
free to academics.&nbsp; ChemBio3D provides an easy-to-use graphical
interface for building molecules and visualizing the results of MOPAC
calculations.&nbsp; More information at:
<a href="http://www.cambridgesoft.com/news/details/?News=111" eudora="autourl">
http://www.cambridgesoft.com/news/details/?News=111<br><br>
</a>For availability of MOPAC2007 for your version of ChemBio3D, please
contact
<a href="mailto:support*|*cambridgesoft.com">support*|*cambridgesoft.com</a>
<br><br>
David Gallagher<br>
CACheResearch.com </body>
</html>

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From owner-chemistry@ccl.net Tue Apr 15 17:08:01 2008
From: "Ioana Sovago isovago]*[chem.ubbcluj.ro" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: basis set
Message-Id: <-36743-080415153426-24022-yOZkG3mV2ruB3cwK00uDJA!^!server.ccl.net>
X-Original-From: "Ioana  Sovago" <isovago**chem.ubbcluj.ro>
Date: Tue, 15 Apr 2008 15:34:23 -0400


Sent to CCL by: "Ioana  Sovago" [isovago^chem.ubbcluj.ro]
Who cand help me how to write un input using 2 different baisis set?  For more details pleas send me an email.

Best regards, Ioana S


From owner-chemistry@ccl.net Tue Apr 15 17:44:00 2008
From: "Steve Williams willsd/./appstate.edu" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL:G: anharmonic vibrational spectrum
Message-Id: <-36744-080415165415-21555-IXX7ndskXq28f7gGDhMwWA*o*server.ccl.net>
X-Original-From: Steve Williams <willsd * appstate.edu>
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Date: Tue, 15 Apr 2008 16:13:50 -0400
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Sent to CCL by: Steve Williams [willsd=-=appstate.edu]
I am a new user of the freq=anharmonic option in G03.  I'd like to use 
the results to simulate the mid-ir and near-ir spectra.  The G03 results 
contain a great deal of detailed information.  I have two questions 
about the results of such calculations:
1) Is there a white paper that will help to interpret some of this 
output?  The basic stuff like anharmonic fundamental frequencies, and 
the two quanta overtones and combination frequencies I understand, but 
there is a lot of other stuff in there as well.
2) Is there a way to estimate IR intensities for overtones and 
combination bands?  My (current) molecule has C2v symmetry so group 
theory can tell me when an overtone should have zero intensity (never 
since overtones are all A1 and this is IR allowed), and when a 
combination band is forbidden as well, but this does not tell me much 
about how strong the bands that are not forbidden should be.  I imagine 
that I can safely use the harmonic mode IR intensities for the 
anharmonic fundamentals, but I am not at all sure how to estimate 
overtone and combination band intensities.  Maybe there is a known 
method that can predict an overtone intensity from the intensity of the 
corresponding fundamental mode, or maybe predict a combination band 
intensity from the intensities of the two fundamental modes.
Thanks,
Steve Williams


From owner-chemistry@ccl.net Tue Apr 15 19:08:01 2008
From: "Pablo A Denis pablod(0)fq.edu.uy" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: ubuntu 7.1 + ifort (II)
Message-Id: <-36745-080415190613-12226-HFJhX14hVy6om0GUbdiRiw#,#server.ccl.net>
X-Original-From: "Pablo A Denis" <pablod%x%fq.edu.uy>
Date: Tue, 15 Apr 2008 19:06:09 -0400


Sent to CCL by: "Pablo A Denis" [pablod,+,fq.edu.uy]
Dear CClers,

             Thank you very much for your suggestions to make the ifort work under Ubuntu 7.1. Unfortuatelly, I couldt fix the problem.

-I have checked that I am working with bash.
-I have added the enviromental variables to the bash
-I have tried to rename the bash.bashrc to .bashrc and modified the .bashrc in /home/usr 
-I cant compile anything. He just cant see the ifort. The ifort was installed without problems, also i type man ifort and I can read the manual.

I got the same message when I do the ./configure, cannot create executable variables... He finds everything gcc, g++, python etc., latex, but not the ifort.

Below you will find a copy of the enviromental variables added to the bash.basrc...

If you have any other suggestion to solve this problem, it will be very welcome...

Many Thanks,

                     Pablo

#IFORT
#! /bin/bash

if [ -z "${PATH}" ]
then
    PATH="/opt/intel/fce/10.1.015/bin"; export PATH
else
    PATH="/opt/intel/fce/10.1.015/bin:${PATH}"; export PATH
fi

if [ -z "${LD_LIBRARY_PATH}" ]
then
    LD_LIBRARY_PATH="/opt/intel/fce/10.1.015/lib"; export LD_LIBRARY_PATH
else
    LD_LIBRARY_PATH="/opt/intel/fce/10.1.015/lib:${LD_LIBRARY_PATH}"; export LD_LIBRARY_PATH
fi

# DYLD_LIBRARY_PATH is used on MAC OS*
if [ -z "${DYLD_LIBRARY_PATH}" ]
then
    DYLD_LIBRARY_PATH="/opt/intel/fce/10.1.015/lib"; export DYLD_LIBRARY_PATH
else
    DYLD_LIBRARY_PATH="/opt/intel/fce/10.1.015/lib:${DYLD_LIBRARY_PATH}"; export DYLD_LIBRARY_PAT
H
fi

if [ -z "${NLSPATH}" ]
then
    NLSPATH="/opt/intel/fce/10.1.015/lib/locale/en_US"; export NLSPATH
else
    NLSPATH="/opt/intel/fce/10.1.015/lib/locale/en_US:${NLSPATH}"; export NLSPATH
fi

if [ -z "${MANPATH}" ]
then
    MANPATH="/opt/intel/fce/10.1.015/man":$(manpath); export MANPATH
else
    MANPATH="/opt/intel/fce/10.1.015/man:${MANPATH}"; export MANPATH
fi

if [ -z "${INTEL_LICENSE_FILE}" ]
then
        INTEL_LICENSE_FILE="/opt/intel/fce/10.1.015/licenses:/opt/intel/licenses:${HOME}/intel/li
censes:/Users/Shared/Library/Application Support/Intel/Licenses"; export INTEL_LICENSE_FILE
else
        INTEL_LICENSE_FILE="${INTEL_LICENSE_FILE}:/opt/intel/fce/10.1.015/licenses:/opt/intel/lic
enses:${HOME}/intel/licenses:/Users/Shared/Library/Application Support/Intel/Licenses"; export IN
TEL_LICENSE_FILE
fi

#DEB ADDED
#! /bin/sh

if [ -z "${PATH}" ]
then
    PATH="/opt/intel/idbe/10.1.015/bin"; export PATH
else
    PATH="/opt/intel/idbe/10.1.015/bin:$PATH"; export PATH
fi

if [ -z "${MANPATH}" ]
then
    MANPATH="/opt/intel/idbe/10.1.015/man":$(manpath); export MANPATH
else
    MANPATH="/opt/intel/idbe/10.1.015/man:${MANPATH}"; export MANPATH
fi

#MKL ADDED
#! /bin/sh

if [ -z "${INCLUDE}" ]
then
        export INCLUDE=/opt/intel/mkl/10.0.1.014/include
else
        export INCLUDE=/opt/intel/mkl/10.0.1.014/include:$INCLUDE
fi

if [ -z "${LD_LIBRARY_PATH}" ]
then
        export LD_LIBRARY_PATH=/opt/intel/mkl/10.0.1.014/lib/em64t
else
        export LD_LIBRARY_PATH=/opt/intel/mkl/10.0.1.014/lib/em64t:$LD_LIBRARY_PATH
fi

if [ -z "${MANPATH}" ]
then
        export MANPATH=/opt/intel/mkl/10.0.1.014/man:$(manpath)
else
        export MANPATH=/opt/intel/mkl/10.0.1.014/man:$MANPATH
fi

if [ -z "${LIBRARY_PATH}" ]
then
        export LIBRARY_PATH=/opt/intel/mkl/10.0.1.014/lib/em64t
else
        export LIBRARY_PATH=/opt/intel/mkl/10.0.1.014/lib/em64t:$LIBRARY_PATH
fi

if [ -z "${CPATH}" ]
then
        export CPATH=/opt/intel/mkl/10.0.1.014/include
else
        export CPATH=/opt/intel/mkl/10.0.1.014/include:$CPATH
fi

if [ -z "${FPATH}" ]
then
        export FPATH=/opt/intel/mkl/10.0.1.014/include
else
        export FPATH=/opt/intel/mkl/10.0.1.014/include:$FPATH
fi