From owner-chemistry@ccl.net Mon Feb 19 00:13:00 2007
From: "Olexandr Isayev alex]_[ccmsi.us" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: GAMESS compilation error on AMD64
Message-Id: <-33639-070218235035-16846-j7A4aiQSQf5m3j+JOGBfoA|a|server.ccl.net>
X-Original-From: "Olexandr  Isayev" <alex- -ccmsi.us>
Date: Sun, 18 Feb 2007 23:50:32 -0500


Sent to CCL by: "Olexandr  Isayev" [alex() ccmsi.us]
Dear CCL members!
I am trying to compile GAMESS on AMD Opteron (SUSE linux with gfortran and ACML 3.6). It fails with the error below during the code inlining.

..
trudge.o umpddi.o vibanl.o vscf.o vvos.o zapddi.o zheev.o zmatrx.o qmmm.o vbdum.o neostb.o ../ddi/libddi.a -lpthread /opt/acml3.6.0/gfortran64_int64/lib/libacml.a
unport.o: In function `setfm_':
unport.f:(.text+0x37f): undefined reference to `loc_'
unport.o: In function `tmdate_':
unport.f:(.text+0xb14): undefined reference to `fdate_'
unport.o: In function `logand_':
unport.f:(.text+0x2e1): undefined reference to `and_'
unport.o: In function `logor_':
unport.f:(.text+0x2f1): undefined reference to `or_'
unport.o: In function `logxor_':
unport.f:(.text+0x341): undefined reference to `xor_'
collect2: ld returned 1 exit status
unset echo
0.564u 0.236s 0:00.84 94.0%     0+0k 0+0io 0pf+0w

Any suggestionss are highly appreciated.

Sincerely,
Alexandr


From owner-chemistry@ccl.net Mon Feb 19 04:29:00 2007
From: "ALBERT POATER TEIXIDOR albert.poater*o*udg.es" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: Copy
Message-Id: <-33640-070219034225-20491-/QLBNHGXO2KPgb0C+/YjdA__server.ccl.net>
X-Original-From: "ALBERT POATER TEIXIDOR" <albert.poater###udg.es>
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Date: Mon, 19 Feb 2007 09:42:08 +0100 (CET)
MIME-Version: 1.0


Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater+*+udg.es]
Dear Taye,
There are different ways. You cant push the button IMP PANT and then
insert paste the image and then cut the borders. Or saving the image in
FILE and the SAVE IMAGE choosing the format (jpg, tiff... ) you want.
See you,
Albert


>
> Sent to CCL by: "Taye Beyene Demisse" [sene3095- -yahoo.com]
>
> Dear subscribers peace first.
> I tried to copy an optimizd structure from gausview to word.
> How can I copy and paste the optimized structure from gaussview to word.
> Thank you.
> Taye>
>
>
>


From owner-chemistry@ccl.net Mon Feb 19 05:41:02 2007
From: "Ding Xunlei dingxunlei-.-gmail.com" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL:G: G03-Excessive mixing of frozen core and valence orbitals
Message-Id: <-33641-070219043228-24805-2hwD1ga3qFVWd/FbNh5DVQ%x%server.ccl.net>
X-Original-From: Ding Xunlei <dingxunlei{}gmail.com>
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Date: Mon, 19 Feb 2007 09:38:53 +0800
Mime-Version: 1.0


Sent to CCL by: Ding Xunlei [dingxunlei^-^gmail.com]
Dear All,

I did a calculation using mp2 and I find an error below.
Could you give me some suggestion? Thank you!

This input file:
------------------------------------------------------------
#mp2/6-31G*

test

0 1
            H           0.000000   -0.917747    0.000000
            F           0.000000    0.000000    0.000000
            H           0.000000    1.956639    0.000000
            F           0.000000    2.875828    0.000000
            H           0.000000   -0.917747   -2.250000
            F           0.000000    0.000000   -2.250000
            H-bq        0.000000    1.956639   -2.250000
            F-bq        0.000000    2.875828   -2.250000

------------------------------------------------------------

The output file:
-------------------------------------------------------------------
 SCF Done:  E(RHF) =  -199.305447100     A.U. after   21 cycles
             Convg  =    0.2272D-08             -V/T =  1.9654
             S**2   =   0.0000
 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 
    1 AccDes= 1.00D-06
 HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Largest valence mixing into a core orbital is  9.92D-01
 Excessive mixing of frozen core and valence orbitals.
 Error termination via Lnk1e in /gaussian/03d02-xlf10/g03/l801.exe at 
Sat Feb 17 16:37:03 2007.


Yours sincerely, 				
Ding Xunlei
2007-02-19
______________________________________________


From owner-chemistry@ccl.net Mon Feb 19 06:48:00 2007
From: "Kaliappan Muthukumar muthukumar2k3[#]yahoo.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: Copy
Message-Id: <-33642-070219063607-10610-KPyxRTV0WtmWQ3tOyovltw-,-server.ccl.net>
X-Original-From: Kaliappan Muthukumar <muthukumar2k3###yahoo.com>
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Date: Mon, 19 Feb 2007 10:35:55 +0000 (GMT)
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Sent to CCL by: Kaliappan Muthukumar [muthukumar2k3]*[yahoo.com]
--0-1899320255-1171881355=:39856
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You have to save the structure as a image file first. then open it in paint. copy and paste it in word as you like.
   
  with my best wishes,
  MK

"Taye Beyene Demisse sene3095^^yahoo.com" <owner-chemistry- -ccl.net> wrote:
  
Sent to CCL by: "Taye Beyene Demisse" [sene3095- -yahoo.com]

Dear subscribers peace first.
I tried to copy an optimizd structure from gausview to word.
How can I copy and paste the optimized structure from gaussview to word.
Thank you.
Tayehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtKaliappan Muthukumar, 
  Computational Modelling Group, 
Tyndall National Institute, 
University College Cork, 
Lee Maltings, Prospect Row, 
Cork, Ireland
   
  Website : http://www.tyndall.ie/research/computational-modelling-group/members.html

 				
---------------------------------
 Here’s a new way to find what you're looking for - Yahoo! Answers 
--0-1899320255-1171881355=:39856
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<div>You have to save the structure as a image file first. then open it in paint. copy and paste it in word as you like.</div>  <div>&nbsp;</div>  <div>with my best wishes,</div>  <div>MK<BR><BR><B><I>"Taye Beyene Demisse sene3095^^yahoo.com" &lt;owner-chemistry- -ccl.net&gt;</I></B> wrote:</div>  <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>Sent to CCL by: "Taye Beyene Demisse" [sene3095- -yahoo.com]<BR><BR>Dear subscribers peace first.<BR>I tried to copy an optimizd structure from gausview to word.<BR>How can I copy and paste the optimized structure from gaussview to word.<BR>Thank you.<BR>Taye<BR><BR><BR><BR<BR<BR<BR<BR><BR<BR>http://www.ccl.net/cgi-bin/ccl/send_ccl_message<BR><BR<BR>http://www.ccl.net/cgi-bin/ccl/send_ccl_message<BR><BR<BR>http://www.ccl.net/chemistry/sub_unsub.shtml<BR><BR<BR><BR<BR<BR><BR<BR><BR<BR>http://www.ccl.net/spammers.txt<BR><BR<BR><BR<BR><BR><BR><BR></BLOCKQUOTE><BR><BR><BR><DIV><STRONG><FONT color=#800000>Kaliappan Muthukumar, </FONT></STRONG></DIV>  <DIV><FONT color=#800000><STRONG>Computational Modelling Group, <BR>Tyndall National Institute,
 <BR>University College Cork, <BR>Lee Maltings, Prospect Row, <BR>Cork, Ireland</STRONG></FONT></DIV>  <DIV><STRONG><FONT color=#7f3f00><FONT color=#800000></FONT></FONT></STRONG>&nbsp;</DIV>  <DIV><STRONG><FONT color=#7f3f00><FONT color=#800000>Website&nbsp;:</FONT> <A href="http://www.tyndall.ie/research/computational-modelling-group/members.html" target=_blank><FONT color=#003399>http://www.tyndall.ie/research/computational-modelling-group/members.html</FONT></A></FONT></STRONG></DIV><p>&#32;
	

	
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Here’s a new way to find what you're looking for - <a href="http://us.rd.yahoo.com/mail/in/yanswers/*http://in.answers.yahoo.com/">Yahoo! Answers</a> 
--0-1899320255-1171881355=:39856--


From owner-chemistry@ccl.net Mon Feb 19 08:16:00 2007
From: "Jimmy Lawrence jlawrence[#]fuchinobe.oilfield.slb.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: DRC visualization from MOPAC's results
Message-Id: <-33643-070219071403-24870-XhWfgZGmbWKvyOrJiHYGhw]~[server.ccl.net>
X-Original-From: Jimmy Lawrence <jlawrence]*[fuchinobe.oilfield.slb.com>
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Date: Mon, 19 Feb 2007 21:13:27 +0900
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Sent to CCL by: Jimmy Lawrence [jlawrence-x-fuchinobe.oilfield.slb.com]

Hi everyone,

 I am sorry for asking this again, on the previous mail, I had a wrong
subject title.
I would like to know what will be the best way to visualize the output from
MOPAC's DRC calculation (freeware preferable). What kind of programs you
use, and what are the steps you use to visualize the molecule movement over
time ?

Thank you in advance,

Jimmyhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Mon Feb 19 08:51:00 2007
From: "saravanan biosaran2004-,-yahoo.com" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: Need help to install amber7 in SGI IRIX 6.5
Message-Id: <-33644-070219010904-9859-c6ALrj/CA4OxMQHqHT4q1A(a)server.ccl.net>
X-Original-From: saravanan <biosaran2004=yahoo.com>
Content-Type: multipart/alternative; boundary="0-1629252096-1171861733=:69397"
Date: Sun, 18 Feb 2007 21:08:53 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: saravanan [biosaran2004/a\yahoo.com]
--0-1629252096-1171861733=:69397
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sir,=0Ai am trying to install amber7in SGI IRIX 6.5=0A =0Acouldnt install, =
got error=0A =0A> could not execute /usr/lib32/cmplrs/mfef77=0Aerror code 1=
 (bu21)=0A=0Ai found "mfef90" in "/usr/lib32/cmplrs" but mfef77 is not ther=
e.=0A=0Awhat can be done to rectify this...=0A=0Alooking for reply.....=0A=
=0A=0A =0A_________________________________________________________________=
___________________=0AWant to start your own business?=0ALearn how on Yahoo=
! Small Business.=0Ahttp://smallbusiness.yahoo.com/r-index
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<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:bookman old style, new york, times, seri=
f;font-size:12pt"><DIV>=0A<DIV>sir,</DIV>=0A<DIV>i am trying to install amb=
er7in SGI IRIX 6.5</DIV>=0A<DIV>&nbsp;</DIV>=0A<DIV>couldnt install, got er=
ror</DIV>=0A<DIV>&nbsp;</DIV>=0A<DIV>&gt; could not execute /usr/lib32/cmpl=
rs/mfef77</DIV>=0A<DIV>error code 1 (bu21)</DIV>=0A<DIV>&nbsp;</DIV>=0A<DIV=
>i found "mfef90" in "/usr/lib32/cmplrs" but mfef77 is not there.</DIV>=0A<=
DIV>&nbsp;</DIV>=0A<DIV>what can be done to rectify this...</DIV>=0A<DIV>&n=
bsp;</DIV>=0A<DIV>looking for reply.....</DIV></DIV></div><br>=0A=0A<hr siz=
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From owner-chemistry@ccl.net Mon Feb 19 09:32:01 2007
From: "=?ISO-8859-2?Q?G=DCL_ALTINBA=AA?= galtinbas],[gmail.com" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: Copy
Message-Id: <-33645-070219071147-23222-cbLXTd1yHGWmheX/nmW3rA[A]server.ccl.net>
X-Original-From: "=?ISO-8859-2?Q?G=DCL_ALTINBA=AA?=" <galtinbas() gmail.com>
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Date: Mon, 19 Feb 2007 13:16:54 +0200
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Sent to CCL by: "=?ISO-8859-2?Q?G=DCL_ALTINBA=AA?=" [galtinbas\a/gmail.com]
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------=_Part_32342_30185750.1171883814546--


From owner-chemistry@ccl.net Mon Feb 19 10:07:01 2007
From: "Andreas Klamt klamt]_[cosmologic.de" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: COSMOtherm training
Message-Id: <-33646-070219094954-17594-2qW9SiyGRcvBitWzy3z18Q..server.ccl.net>
X-Original-From: Andreas Klamt <klamt _ cosmologic.de>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-15; format=flowed
Date: Mon, 19 Feb 2007 15:19:24 +0100
MIME-Version: 1.0


Sent to CCL by: Andreas Klamt [klamt::cosmologic.de]
Our next free COSMOtherm training will take place on April 3 in our 
office in Leverkusen, Germany. This is an excellent opportunity to learn 
about the power of our COSMOtherm program for the prediction of fluid 
phase thermodynamics based on quantum chemical calculations.

Those who are interested may get an introduction to the add-on tools:
- COSMOfrag: High-Throughput Screening with COSMOtherm
- COSMOmic: COSMOtherm-based simulation of moleulces in micelles and 
biomembranes
- COSMOsim: Drug similarity search based on sigma profiles

and to the TURBOMOLE quantum chemical program package at the same 
occasion either in the evening or next day.

Looking forward to your application

Andreas Klamt

-- 
-----------------------------------------------------------------------------
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  Fax:  +49-2171-73168-9
e-mail: klamt^cosmologic.de
web:    www.cosmologic.de
-----------------------------------------------------------------------------
COSMOlogic
       Your Competent Partner for
       Computational Chemistry and Fluid Thermodynamics
-----------------------------------------------------------------------------


From owner-chemistry@ccl.net Mon Feb 19 11:24:00 2007
From: "Frank Neese neese^thch.uni-bonn.de" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: EPR on excited states
Message-Id: <-33647-070219111703-30088-s21tyVqudIc83JyR6RYmCA^server.ccl.net>
X-Original-From: Frank Neese <neese|,|thch.uni-bonn.de>
Content-Type: text/plain; charset="us-ascii"; format=flowed
Date: Mon, 19 Feb 2007 15:16:58 +0100
Mime-Version: 1.0


Sent to CCL by: Frank Neese [neese#%#thch.uni-bonn.de]
Dear Tanja,

the ORCA program - available for free at 
http://www.thch.uni-bonn.de/tc/orca/ - has comprehensive EPR 
capabilities and is extensively used now in the EPR community. I 
suppose that you talk mainly about excited triplet states and these 
present no particular problem. Please let me know if you need further 
information.
Best regards,
Frank


At 13:40 16.02.2007, you wrote:

>Sent to CCL by: Tanja van Mourik [tanja.vanmourik,,st-andrews.ac.uk]
>Dear CCL'ers,
>
>One of my colleagues is interested in the calculation of EPR parameters in
>electronically excited molecules. Does anyone know if there are programs
>available that can do such calculations? I have seen publications using Dalton
>to compute EPR parameters. Can it handle excited states, and if so, with which
>methods? Can Gaussian do EPR? I cannot find much in the manual about this, but
>there is some hint on such calculations in the description of the Output
>keyword.
>
>Any hints are appreciated.
>
>Best wishes,
>
>Tanja
>--
>   =================================================================
>    Tanja van Mourik
>    Royal Society University Research Fellow
>    School of Chemistry, University of St. Andrews
>    North Haugh, St. Andrews
>    Fife KY16 9ST, Scotland (UK)
>
>    email: tanja.vanmourik[A]st-andrews.ac.uk
>    web:   http://chemistry.st-and.ac.uk/staffmember.php?id=tvm
>    ==============================================================
>
>
>------------------------------------------------------------------
>University of St Andrews Webmail: https://webmail.st-andrews.ac.uk

From owner-chemistry@ccl.net Mon Feb 19 13:44:00 2007
From: "Shobe, David David.Shobe---sud-chemie.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: G03-Excessive mixing of frozen core and valence orbitals
Message-Id: <-33648-070219133748-29250-sY0f/B+VKit+lcn3g2/sLw-x-server.ccl.net>
X-Original-From: "Shobe, David" <David.Shobe,sud-chemie.com>
Content-class: urn:content-classes:message
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
	charset="iso-8859-1"
Date: Mon, 19 Feb 2007 19:37:15 +0100
MIME-Version: 1.0


Sent to CCL by: "Shobe, David" [David.Shobe=sud-chemie.com]
Because you are using ghost atoms, there are empty core orbitals.  The HF routine does not distinguish core orbitals from valence orbitals (at least I think this is true), but the MP2 defaults to MP2=FC (frozen core) which of coures does make the distinction.  Note that 9.92D-01 = 0.992 = almost full occupancy!

Perhaps using mp2=full would help, but then you'd have to redo any other mp2 calculations (you have to be consistent: either mp2=full everywhere or mp2=fc everywhere).  

A larger basis set like 6-311+G* or aug-cc-pVTZ is likely to improve matters.  With more valence orbitals to choose from, there is less need to use the core orbital.  The 6-31G* basis set is too small for accurate calculations of hydrogen bonding energies anyway, if that's what you're after.  Again, you'd have to redo any calculations you've already performed using the smaller basis set.

Regards,
--David Shobe
  Süd-Chemie, Inc.
 
Attention to detial is essentail.


-----Original Message-----
> From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net] 
Sent: Sunday, February 18, 2007 8:39 PM
To: Shobe, David
Subject: CCL:G: G03-Excessive mixing of frozen core and valence orbitals


Sent to CCL by: Ding Xunlei [dingxunlei^-^gmail.com] Dear All,

I did a calculation using mp2 and I find an error below.
Could you give me some suggestion? Thank you!

This input file:
------------------------------------------------------------
#mp2/6-31G*

test

0 1
            H           0.000000   -0.917747    0.000000
            F           0.000000    0.000000    0.000000
            H           0.000000    1.956639    0.000000
            F           0.000000    2.875828    0.000000
            H           0.000000   -0.917747   -2.250000
            F           0.000000    0.000000   -2.250000
            H-bq        0.000000    1.956639   -2.250000
            F-bq        0.000000    2.875828   -2.250000

------------------------------------------------------------

The output file:
-------------------------------------------------------------------
 SCF Done:  E(RHF) =  -199.305447100     A.U. after   21 cycles
             Convg  =    0.2272D-08             -V/T =  1.9654
             S**2   =   0.0000
 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 
    1 AccDes= 1.00D-06
 HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000  Largest valence mixing into a core orbital is  9.92D-01  Excessive mixing of frozen core and valence orbitals.
 Error termination via Lnk1e in /gaussian/03d02-xlf10/g03/l801.exe at Sat Feb 17 16:37:03 2007.


Yours sincerely, 				
Ding Xunlei
2007-02-19
______________________________________________http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. 
Thank you.


From owner-chemistry@ccl.net Mon Feb 19 16:13:00 2007
From: "Matteo Masetti matteo~~scfarm.unibo.it" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: B3LYP/MPW1PW91 density
Message-Id: <-33649-070219100602-25901-lSE/tHwMl4VLZ292wxVQgw[a]server.ccl.net>
X-Original-From: "Matteo  Masetti" <matteo ~ scfarm.unibo.it>
Date: Mon, 19 Feb 2007 10:05:58 -0500


Sent to CCL by: "Matteo  Masetti" [matteo.:.scfarm.unibo.it]

Hi all,
I'm not an expert user in density functional theory, and I'm interested in the computation of the electron density for some small organic molecules. I've performed some trial calculations on the ethane molecule by means of the G03 suite of programs, namely I've optimized the molecule using different functionals and basis set as well, hence I've retrived the density by means of the cubegen module.
I've noticed that by integrating the density on the grid, I found a total density value of 26 and of 20 if the B3LYP or the MPW1PW91 functional is used, while no changing occurs (as expected) by changing the basis set.
Could someone explain the above reported discrepancy?
It seems that within the MPW1PW91 functional, core electrons are somehow "hidden" in the output... Am I wrong?

Any suggestion would be appreciated.
Thank you in advance!


From owner-chemistry@ccl.net Mon Feb 19 19:05:01 2007
From: "Takumi Hori thori3jp*_*mac.com" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: an error in terms of frequency calculation in Gaussian 03.
Message-Id: <-33650-070219183159-22814-54DO3jncuE1sLWiNpsv0mg^-^server.ccl.net>
X-Original-From: Takumi Hori <thori3jp ~ mac.com>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
Date: Tue, 20 Feb 2007 07:56:30 +0900
Mime-Version: 1.0 (Apple Message framework v752.2)


Sent to CCL by: Takumi Hori [thori3jp!=!mac.com]
Dear CCL users,

I got a following error in terms of frequency calculation in Gaussian03.

> (Enter /opt/g03nscco64/g03/l716.exe)
> Dipole        =-5.74843628D-01-5.82225009D-01 2.70383092D-01
> Polarizability= 6.07153970D+02-3.92605031D+01 5.30253486D+02
>               -6.00698286D+01-1.82463985D+01 2.60811735D+02
> Full mass-weighted force constant matrix:
> Low frequencies --- Infinity  NaN       NaN       NaN        
> NaN       NaN
> Low frequencies --- NaN       NaN       NaN
> Molecule is non-linear but NTrRo=0.
> Error termination via Lnk1e in /opt/g03nscco64/g03/l716.exe at Fri  
> Feb 16 13:04:48 2007.
> Job cpu time:  3 days 15 hours 28 minutes 16.0 seconds.
> File lengths (MBytes):  RWF=   4756 Int=      0 D2E=      0  
> Chk=     21 Scr=      1
>

Could you please tell me possible reasons why gaussian gave such an  
error?
Could anyone tell me how to fix this problem?

Any suggestions are appreciated.

Thank you very much in advance for your advice.

Best regards,
Takumi

--

Dr. Takumi Hori

Research & Development Laboratories
Nippon Steel Chemical Co., Lid.
46-80 Nakabaru Sakinohama
Tobata-ku, Kitakyushu, Fukuoka 804-8503
Japan
Tel: +81-93-884-1621
Fax: +81-93-884-1923
E-mail: horitk*|*nscc.co.jp
               thori3jp*|*mac.com
http://www.nscc.co.jp/english/index.html


From owner-chemistry@ccl.net Mon Feb 19 22:32:01 2007
From: "Serge Gorelsky gorelsky:gmail.com" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian and (Morokuma's) energy decomposition analysis
Message-Id: <-33651-070219222914-21839-qDuag5A6UJPG0xB/iFt0aA()server.ccl.net>
X-Original-From: "Serge  Gorelsky" <gorelsky=-=gmail.com>
Date: Mon, 19 Feb 2007 22:29:10 -0500


Sent to CCL by: "Serge  Gorelsky" [gorelsky],[gmail.com]
Hello,

a few weeks ago someone (sorry, don't remember who) has posted a question to the CCL about a possibility of doing Morokuma's energy decomposition analysis in Gaussian. I am not sure if an answer was given by someone, but here is my reply: yes, it is possible to obtain the orbital interaction and (electrostatic + Pauli exchange) terms using Gaussian and AOMix-CDA (http://www.sg-chem.net).

Best regards, Serge Gorelsky


From owner-chemistry@ccl.net Mon Feb 19 23:08:01 2007
From: "Gustavo Seabra gustavo.seabra : gmail.com" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL: Need help to install amber7 in SGI IRIX 6.5
Message-Id: <-33652-070219213133-18894-PhcaYSKhurj/0Ieetq4Rnw\a/server.ccl.net>
X-Original-From: "Gustavo Seabra" <gustavo.seabra**gmail.com>
Content-Disposition: inline
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Mon, 19 Feb 2007 20:32:24 -0500
MIME-Version: 1.0


Sent to CCL by: "Gustavo Seabra" [gustavo.seabra _ gmail.com]
Hi,

In principle, I believe you could just go through your config.h file
and change all references to mfef77 to mfef90, since F90 "should"
recognize F77 commands, but I don't know this specific compiler. if
needed, the compiler could also need a flag to recognize f77 formats.

Anyway, you would be better off sending this question to the
amber-reflector list. I believe there's more people with extensive
experience in Amber there.

Good luck,

Gustavo.

On 2/19/07, saravanan biosaran2004-,-yahoo.com <owner-chemistry::ccl.net> wrote:
>
>
> sir,
> i am trying to install amber7in SGI IRIX 6.5
>
> couldnt install, got error
>
> > could not execute /usr/lib32/cmplrs/mfef77
> error code 1 (bu21)
>
> i found "mfef90" in "/usr/lib32/cmplrs" but mfef77 is not there.
>
> what can be done to rectify this...
>
> looking for reply.....
>  ________________________________
> Never Miss an Email
> Stay connected with Yahoo! Mail on your mobile. Get started!