From owner-chemistry@ccl.net Mon Nov 12 02:56:00 2007
From: "Stan van Gisbergen vangisbergen(-)scm.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: Looking for Casimir-Polder type calculation program package
Message-Id: <-35584-071112025434-24367-JFyKs65igYhOLBw3p6ydlQ-$-server.ccl.net>
X-Original-From: Stan van Gisbergen <vangisbergen,,scm.com>
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Sent to CCL by: Stan van Gisbergen [vangisbergen[-]scm.com]
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Dear Cong Wang,
The DISPER program that comes with the ADF density functional package
does what you need for C6 up to C10 van der Waals coefficients, both
isotropic and anisotropic.
It uses ADF's multipole-multipole polarizabillities at imaginary
frequencies. These are read from file, so you could also use input
> from other codes.
Source code for DISPER and ADF is available, so it's possible to make
the modifications you need.
For input / output description, see: http://www.scm.com/Doc/
Doc2007.01/ADF/Properties/page49.html
For ADF + DISPER input file, see: http://www.scm.com/Doc/Doc2007.01/
ADF/Examples/page69.html
Free ADF trial to see how everything works: http://www.scm.com/
SCMForms/TrialRequest.jsp
If you have further questions, feel free to contact me directly.
Best regards,
Stan van Gisbergen
On Nov 9, 2007, at 4:18 PM, Cong Wang wc0546[a]gmail.com wrote:
>
> Sent to CCL by: "Cong Wang" [wc0546^_^gmail.com]
> Hello everyone,
>
> I am looking for some program package can perform Casimir-Polder
> type calculation for dispersion interaction. It is better to have
> some flexibility that is possible to modify the formula of
> polarizability. I am grateful for any suggestions, thank you very much
>
> Best regards
> Cong Wang
>
>
>
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Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands
vangisbergen-*-scm.com
http://www.scm.com
T: +31-20-5987626
F: +31-20-5987629
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<HTML><BODY style=3D"word-wrap: break-word; -khtml-nbsp-mode: space; =
-khtml-line-break: after-white-space; ">Dear Cong Wang,=A0<DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV>The DISPER program that =
comes with the ADF density functional package does what you need for C6 =
up to C10 van der Waals coefficients, both isotropic and =
anisotropic.</DIV><DIV>It uses ADF's multipole-multipole =
polarizabillities at imaginary frequencies. These are read from file, so =
you could also use input from other codes.=A0</DIV><DIV>Source code for =
DISPER and ADF is available, so it's possible to make the modifications =
you need.=A0</DIV><DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV>For input / output =
description, see:=A0<A =
href=3D"http://www.scm.com/Doc/Doc2007.01/ADF/Properties/page49.html">http=
://www.scm.com/Doc/Doc2007.01/ADF/Properties/page49.html</A></DIV><DIV>For=
ADF + DISPER input file, see:=A0<A =
href=3D"http://www.scm.com/Doc/Doc2007.01/ADF/Examples/page69.html">http:/=
/www.scm.com/Doc/Doc2007.01/ADF/Examples/page69.html</A></DIV><DIV>Free =
ADF trial to see how everything works: <A =
href=3D"http://www.scm.com/SCMForms/TrialRequest.jsp">http://www.scm.com/S=
CMForms/TrialRequest.jsp</A></DIV><DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV>If you have further =
questions, feel free to contact me directly.=A0</DIV><DIV><BR =
class=3D"khtml-block-placeholder"></DIV><DIV>Best =
regards,</DIV><DIV>Stan van Gisbergen</DIV><DIV><BR><DIV><DIV>On Nov 9, =
2007, at 4:18 PM, Cong Wang wc0546[a]gmail.com wrote:</DIV><BR =
class=3D"Apple-interchange-newline"><BLOCKQUOTE type=3D"cite"><DIV =
style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style=3D"margin-top: =
0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Sent to =
CCL by: "Cong<SPAN class=3D"Apple-converted-space">=A0 </SPAN>Wang" =
[wc0546^_^gmail.com]</DIV><DIV style=3D"margin-top: 0px; margin-right: =
0px; margin-bottom: 0px; margin-left: 0px; ">Hello everyone,</DIV><DIV =
style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style=3D"margin-top: =
0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN =
class=3D"Apple-converted-space">=A0 </SPAN>I am looking for some program =
package can perform Casimir-Polder type calculation for dispersion =
interaction. It is better to have some flexibility that is possible to =
modify the formula of polarizability. I am grateful for any suggestions, =
thank you very much</DIV><DIV style=3D"margin-top: 0px; margin-right: =
0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; =
"><BR></DIV><DIV style=3D"margin-top: 0px; margin-right: 0px; =
margin-bottom: 0px; margin-left: 0px; ">Best regards</DIV><DIV =
style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
margin-left: 0px; ">Cong Wang</DIV><DIV style=3D"margin-top: 0px; =
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From owner-chemistry@ccl.net Mon Nov 12 05:39:00 2007
From: "etamar:-:fh.huji.ac.il" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: NBO Natural Bond Orbital Deletion Gaussian 98
Message-Id: <-35585-071112024658-24001-yTEsPAc3GHU4n7TgQSqFwA|,|server.ccl.net>
X-Original-From: etamar\a/fh.huji.ac.il
Content-Disposition: inline
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charset=UTF-8;
DelSp="Yes";
format="flowed"
Date: Mon, 12 Nov 2007 09:48:54 +0200
MIME-Version: 1.0
Sent to CCL by: etamar---fh.huji.ac.il
Hi Randall
I dont know what kind of deletion you are interested at, but
you can try this one.
good luck
Tamar
#hf/6-31+g* pop=3D(full,nbodel) 5d
test
-1 1
cl 0.000000 0.000000 0.000000
c 0.000000 0.000000 2.383179
h -1.061228 0.000000 2.383179
h 0.530614 0.919051 2.383179
h 0.530614 -0.919051 2.383179
cl 0.000000 0.000000 4.766359
$NBO archive file=3Dtest $end
$del zero 2 deloc from 1 to 2 from 2 to 1 $END
Quoting "Randall H Goldsmith r-goldsmith _ northwestern.edu" =20
<owner-chemistry- -ccl.net>:
>
> Sent to CCL by: "Randall H Goldsmith" [r-goldsmith^^northwestern.edu]
> Hello all,
>
> I'm looking to perform NBO deletion analysis using the NBO 3.1 =20
> package that comes with Gaussian 98. Following instructions for NBO =20
> 3.0 implementation in Gaussian 88 (the only ones i can find), i =20
> attempted to use nonstandard input to tell Gaussian to do the =20
> analysis, but the job always died prematurely. Does anybody know =20
> how to perform this analysis in Gaussian 98? Obviously, an example =20
> job file would be most valuable.
>
> Thank you very much for your time!
>
> randall.
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D=
->
>
>
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This message was sent using IMP, the Internet Messaging Program.
From owner-chemistry@ccl.net Mon Nov 12 06:14:01 2007
From: "may abdelghani may01dz_-_yahoo.fr" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: RE : CCL: Looking for Point Group Symmetrizing Program
Message-Id: <-35586-071112054245-17066-qqHXYKBQ6c4gMdSaXqlvww]*[server.ccl.net>
X-Original-From: may abdelghani <may01dz]![yahoo.fr>
Content-Transfer-Encoding: 8bit
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Date: Mon, 12 Nov 2007 10:47:54 +0100 (CET)
MIME-Version: 1.0
Sent to CCL by: may abdelghani [may01dz]_[yahoo.fr]
--0-930613282-1194860874=:22225
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you can use "chemcraft"
"Yangsoo Kim vsmember..gmail.com" <owner-chemistry#ccl.net> a �crit : Dear CCL Members,
I'm looking for a program that can change into molecular coordinates having higher-order point group.
The purpose of that program is the fine tuning of input coordinates.
Then I found the symmetrize tool (Enable Point Group Symmetry) in Gaussview3.
But I want to execute in command mode, not GUI...
I would appreciate if you could give me some suggestions.
Thank you very much.
Yangsoo Kim
---------------------------------
Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! Mail
--0-930613282-1194860874=:22225
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<span style="font-weight: bold;">you can use "chemcraft" </span><br><br><b><i>"Yangsoo Kim vsmember..gmail.com" <owner-chemistry#ccl.net></i></b> a �crit :<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> <div>Dear CCL Members,</div> <div>I'm looking for a program that can change into molecular coordinates having higher-order point group.<br>The purpose of that program is the fine tuning of input coordinates.<br>Then I found the symmetrize tool (Enable Point Group Symmetry) in Gaussview3. <br>But I want to execute in command mode, not GUI...</div> <div>I would appreciate if you could give me some suggestions.<br>Thank you very much.</div> <div><br>Yangsoo Kim</div> </blockquote><br><p> 
<hr size="1">
Ne gardez plus qu'une seule adresse mail ! <a href="http://www.trueswitch.com/yahoo-fr/">Copiez vos mails</a> vers Yahoo! Mail
--0-930613282-1194860874=:22225--
From owner-chemistry@ccl.net Mon Nov 12 08:41:00 2007
From: "Tamas Gunda tgunda2%%puma.unideb.hu" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: UV and IR spectographs
Message-Id: <-35587-071112083843-20353-Ovk+MVqsl0l6ZmSugkDIhw=-=server.ccl.net>
X-Original-From: "Tamas Gunda" <tgunda2**puma.unideb.hu>
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format=flowed;
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reply-type=original
Date: Mon, 12 Nov 2007 14:40:56 +0100
MIME-Version: 1.0
Sent to CCL by: "Tamas Gunda" [tgunda2^_^puma.unideb.hu]
Sorry for wasting the bandwidth with a partly off question:
We would like to buy IR and UV spectrographs for our student lab. What
models could you suggest? We need simple but reliable models without
bells-and-whistles, used by students when checking or analyzing their own
preparations or commercial products.
Thanks
Dr. Tamas E. Gunda
University of Debrecen
Department of Pharmaceutical Chemistry
tgunda2 {-at-} puma.unideb.hu
From owner-chemistry@ccl.net Mon Nov 12 09:16:00 2007
From: "Eddy Thiriot Eddy.Thiriot]_[cbt.uhp-nancy.fr" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL:G: Restart CCSD(T) job
Message-Id: <-35588-071109115017-9994-vHw37uiVNlpHiuGnaViDIA]~[server.ccl.net>
X-Original-From: "Eddy Thiriot" <Eddy.Thiriot!^!cbt.uhp-nancy.fr>
Date: Fri, 9 Nov 2007 11:50:13 -0500
Sent to CCL by: "Eddy Thiriot" [Eddy.Thiriot.:.cbt.uhp-nancy.fr]
Good afternoon,
I'm currently using Gaussian03 in order to get the CCSD(T) energy of a molecular structure of 16 atoms (7 heavy atoms) with the 6-311++g(2df,2p) basis set. Because of the time limitation of the computation center I'd submitted this job, it stopped before the end of CC convergence. A checkpoint file was created and is available.
I'd like to know if the RESTART option is available in CCSD keywords or, at least, if it's possible to restart this job from the chk. In this case, could you give me the procedure ?
Thanks for your help.
Eddy Thiriot
From owner-chemistry@ccl.net Mon Nov 12 10:35:00 2007
From: "Jeff Hammond jeff.science]![gmail.com" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL:G: Restart CCSD(T) job
Message-Id: <-35589-071112103158-21531-B6iIRa4vPvLxYAGv1Hxl9Q[*]server.ccl.net>
X-Original-From: "Jeff Hammond" <jeff.science,,gmail.com>
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Date: Mon, 12 Nov 2007 09:31:43 -0600
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Sent to CCL by: "Jeff Hammond" [jeff.science^^gmail.com]
Eddy,
A better solution would be to the parallel CCSD(T) codes in NWChem or
MolPro, and increase the number of processors such that the job runs
in the 12, 24, 48, etc. hours you are limited to. You will find that
when the number of processors is sufficient to run fully in-core, the
wall time goes down tremendously.
An example of the size of CCSD(T) calculation that is possible with
NWChem on a large parallel machine (1468 basis functions) is described
here: J. Phys. Chem. A 2005, 109, 6934-6938.
I suspect MolPro and NWChem are already installed at your facility,
but if not, NWChem is free and well-supported, particularly regarding
installation.
If you provide information on the hardware and your job (only the
number of electrons, orbitals, and symmetry) I can give you a decent
estimate of what number of processors and approximate time for your
job.
Jeff
On Nov 9, 2007 10:50 AM, Eddy Thiriot Eddy.Thiriot]_[cbt.uhp-nancy.fr
<owner-chemistry|ccl.net> wrote:
>
> Sent to CCL by: "Eddy Thiriot" [Eddy.Thiriot.:.cbt.uhp-nancy.fr]
>
> Good afternoon,
>
> I'm currently using Gaussian03 in order to get the CCSD(T) energy of a molecular structure of 16 atoms (7 heavy atoms) with the 6-311++g(2df,2p) basis set. Because of the time limitation of the computation center I'd submitted this job, it stopped before the end of CC convergence. A checkpoint file was created and is available.
> I'd like to know if the RESTART option is available in CCSD keywords or, at least, if it's possible to restart this job from the chk. In this case, could you give me the procedure ?
>
> Thanks for your help.
>
> Eddy Thiriot>
>
>
>
--
Jeff Hammond
The University of Chicago
From owner-chemistry@ccl.net Mon Nov 12 11:10:00 2007
From: "Nuno A. G. Bandeira nuno.bandeira(~)ist.utl.pt" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: RE : CCL: Looking for Point Group Symmetrizing Program
Message-Id: <-35590-071112084739-23243-a2vd3BQpptQssR72VVXXWg{:}server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira,ist.utl.pt>
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Date: Mon, 12 Nov 2007 13:09:22 +0000
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Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira:_:ist.utl.pt]
You have both Chemcraft and CACAO98.
--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student % IST,Lisbon
--
From owner-chemistry@ccl.net Mon Nov 12 11:44:01 2007
From: "errol lewars elewars::trentu.ca" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: UV and IR spectographs
Message-Id: <-35591-071112103918-23462-so8TpQrysyKA77EkGtNVMA{}server.ccl.net>
X-Original-From: errol lewars <elewars(a)trentu.ca>
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Date: Mon, 12 Nov 2007 10:39:14 -0500
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Sent to CCL by: errol lewars [elewars]~[trentu.ca]
2007 Nov 12
Hello,
Regarding a choice of spectrometers:
For IR we bought ca. 18 months ago:
company, Thermo Electric Corporation
model, Nicolet 380 FT-IR
price, $25000
The computer is extra
For UV we bought ca. 7 years ago:
company, Varian
model, Cary 50
price, ca. $14000
The computer is extra
I'm told that both instruments are very satisfactory.
E. Lewars
====
Tamas Gunda tgunda2%%puma.unideb.hu wrote:
>
> Sent to CCL by: "Tamas Gunda" [tgunda2^_^puma.unideb.hu]
> Sorry for wasting the bandwidth with a partly off question:
>
> We would like to buy IR and UV spectrographs for our student lab. What
> models could you suggest? We need simple but reliable models without
> bells-and-whistles, used by students when checking or analyzing their
> own preparations or commercial products.
>
> Thanks
>
> Dr. Tamas E. Gunda
> University of Debrecen
> Department of Pharmaceutical Chemistry
> tgunda2 {-at-} puma.unideb.huhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences:
> http://server.ccl.net/chemistry/announcements/conferences/>
>
>
From owner-chemistry@ccl.net Mon Nov 12 12:19:01 2007
From: "Vishal Koparde koparde.vishal_-_gmail.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Using CNS solve
Message-Id: <-35592-071112114345-29732-zgh25tqwrZSEExbjTO2RLw**server.ccl.net>
X-Original-From: "Vishal Koparde" <koparde.vishal^_^gmail.com>
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Date: Mon, 12 Nov 2007 09:54:24 -0500
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Sent to CCL by: "Vishal Koparde" [koparde.vishal||gmail.com]
Hello All,
Can anyone suggest me a tutorial for using CNS solve (other than the
one on the cns website)? Also, has anyone tried to modified the
FORTRAN 77 code or use CNS as a tool in some other software/code? I am
new to the area of X-ray crystallography. Therefore, any
comments/suggestions are greatly appreciated.
Vishal Koparde, PhD.
koparde.vishal],[gmail.com
From owner-chemistry@ccl.net Mon Nov 12 12:55:00 2007
From: "akef afaneh akef_afnh . yahoo.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL:G: NBO Natural Bond Orbital Deletion Gaussian 98
Message-Id: <-35593-071112123232-3531-jnlS4A+kGAABFwyLtFuLwg+*+server.ccl.net>
X-Original-From: akef afaneh <akef_afnh],[yahoo.com>
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Date: Mon, 12 Nov 2007 09:32:19 -0800 (PST)
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Sent to CCL by: akef afaneh [akef_afnh{=}yahoo.com]
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Hi;
I do not know what the purpose of your deletion ($DEL) is, but there are many ways for deletion in Gaussian. First, you must know that this analysis is performed by (1) deleting specified elements (or blocks of elements) from the NBO Fock matrix, (2) diagonalizing this new Fock matrix to obtain a new density matrix, and (3) passing this density matrix to the SCF routines for a single pass through the SCF energy evaluator. The difference between this 'deletion' energy and the original SCF energy provides a useful measure of the energy contribution of the deleted terms. Now, I can summarize the deletion procedure as follows:
The deletions keylist begins with the "$DEL" keyword. After the last deletion, the word "$END" signals the end of the keylist.
(1) Deletion of entire orbitals.
This is called for by typing "DELETE", then the number of orbitals to be deleted, then the keyword "ORBITAL" (or "ORBITALS"), then the list of the orbitals to be deleted.
Example:
#P RHF/6-31G* Nosymm pop=nbodel opt
H2O
0 1
8 0. 0. 0.11469
1 0. 0.75408 -0.45874
1 0. -0.75408 -0.45874
$NBO file=dfe_c $end
$del
Delete 2 orbitals
6 9
$end
(2) Deletion of specific Fock matrix elements.
This is called for by typing "DELETE", then the number of elements to be deleted, then the keyword "ELEMENT" (or "ELEMENTS"), then the list of the elements to be deleted (each as a pair of integers).
Example:
#P RHF/6-31G* Nosymm pop=nbodel opt
CH4
0 1
6 0. 0. 0.
1 0.62565 0.62565 0.62565
1 -0.62565 -0.62565 0.62565
1 -0.62565 0.62565 -0.62565
1 0.62565 -0.62565 -0.62565
$NBO file=dfe_c $end
$del
DELETE 3 ELEMENTS 5 16 5 17 5 18
$end
(3) Deletion of off-diagonal blocks of the Fock matrix.
Each block is specified by two sets of orbitals, and all Fock matrix elements in common between these two sets are set to zero. This is called for by typing "ZERO", then the number of off-diagonal blocks to be zeroed, and then, for each block, the following:
(1) the dimensions of the block, separated by the word "BY" (e.g., "6 BY 3" if the first set has 6 orbitals and the second set has 3 orbitals);
(2) the list of orbitals in the first set;
(3) the list of orbitals in the second set.
An example is shown below:
$NBO file=dfe_c $end
$del
ZERO 2 BLOCKS 2 BY 5
3 4
9 10 11 14 19
3 BY 2
1 2 7
20 24
$end
This will set the following Fock matrix elements to zero:
(3,9), (3,10), (3,11), (3,14), (3,19), (9,3), (10,3), (11,3), (14,3), (19,3), (4,9), (4,10), (4,11), (4,14), (4,19), (9,4), (10,4), (11,4), (14,4), (19,4), (1,20), (1,24), (2,20), (2,24), (7,20), (7,24) (20,1), (24,1), (20,2), (24,2), (20,7), (24,7)
(4) Deletion of all Rydberg and antibond orbitals.
The Rydberg and antibond orbitals are the non-Lewis NBO orbitals that have stars in their labels (RY*, BD*) in the NBO analysis output. To delete all these orbitals, simply enter "NOSTAR". The result of this deletion is the energy of the idealized NBO natural Lewis structure, with all Lewis NBOs doubly occupied. (Unlike other deletions, in which there is a slight loss of variational self-consistency due to the redistributed occupancy of the deleted orbitals, the result of a "NOSTAR" deletion corresponds rigorously to the variational expectation value of the determinant of doubly occupied Lewis NBOs).
$NBO file=dfe_c $end
$del
NOSTAR
$end
AND SO ON J
"etamar:-:fh.huji.ac.il" <owner-chemistry#ccl.net> wrote:
Sent to CCL by: etamar---fh.huji.ac.il
Hi Randall
I dont know what kind of deletion you are interested at, but
you can try this one.
good luck
Tamar
#hf/6-31+g* pop=(full,nbodel) 5d
test
-1 1
cl 0.000000 0.000000 0.000000
c 0.000000 0.000000 2.383179
h -1.061228 0.000000 2.383179
h 0.530614 0.919051 2.383179
h 0.530614 -0.919051 2.383179
cl 0.000000 0.000000 4.766359
$NBO archive file=test $end
$del zero 2 deloc from 1 to 2 from 2 to 1 $END
Quoting "Randall H Goldsmith r-goldsmith _ northwestern.edu"
:
>
> Sent to CCL by: "Randall H Goldsmith" [r-goldsmith^^northwestern.edu]
> Hello all,
>
> I'm looking to perform NBO deletion analysis using the NBO 3.1
> package that comes with Gaussian 98. Following instructions for NBO
> 3.0 implementation in Gaussian 88 (the only ones i can find), i
> attempted to use nonstandard input to tell Gaussian to do the
> analysis, but the job always died prematurely. Does anybody know
> how to perform this analysis in Gaussian 98? Obviously, an example
> job file would be most valuable.
>
> Thank you very much for your time!
>
> randall.>
>
>
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<div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">Hi;<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">I do not know what the purpose of your deletion ($<?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:State w:st="on"><st1:place w:st="on">DEL</st1:place></st1:State>) is, but there are many ways for deletion in Gaussian. First, you must know that this analysis is performed by (1) deleting specified elements (or blocks of elements) from the NBO Fock matrix, (2) diagonalizing this new Fock matrix to obtain a
new density matrix, and (3) passing this density matrix to the SCF routines for a single pass through the SCF energy evaluator. The difference between this 'deletion' energy and the original SCF energy provides a useful measure of the energy contribution of the deleted terms. <SPAN style="mso-spacerun: yes"> </SPAN>Now, I can summarize the deletion procedure as follows:<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">The deletions keylist begins with the "$<st1:State w:st="on"><st1:place w:st="on">DEL</st1:place></st1:State>" keyword. After the last deletion, the word "$END" signals the end of the keylist. <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN:
justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT face="Times New Roman"><U><SPAN style="FONT-SIZE: 14pt">(1) Deletion of entire orbitals.</SPAN></U><SPAN style="FONT-SIZE: 14pt"> <o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">This is called for by typing "DELETE", then the number of orbitals to be deleted, then the keyword "ORBITAL" (or "ORBITALS"), then the list of the orbitals to be deleted. <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New
Roman">Example: <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">#P RHF/6-31G* Nosymm pop=nbodel opt<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">H2O<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><FONT face="Times New Roman"><SPAN style="FONT-SIZE: 14pt">0 1</SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr;
unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN lang=AR-SA style="FONT-SIZE: 14pt"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN style="mso-spacerun: yes"><FONT face="Times New Roman"> </FONT></SPAN></SPAN><FONT face="Times New Roman"><SPAN style="FONT-SIZE: 14pt">8<SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes"> </SPAN>0.11469 </SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN lang=AR-SA
style="FONT-SIZE: 14pt"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN style="mso-spacerun: yes"><FONT face="Times New Roman"> </FONT></SPAN></SPAN><FONT face="Times New Roman"><SPAN style="FONT-SIZE: 14pt">1<SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes"> </SPAN>0.75408<SPAN style="mso-spacerun: yes"> </SPAN>-0.45874 </SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN lang=AR-SA style="FONT-SIZE: 14pt"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN style="mso-spacerun: yes"><FONT face="Times New Roman"> </FONT></SPAN></SPAN><SPAN
style="FONT-SIZE: 14pt"><FONT face="Times New Roman">1<SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes"> </SPAN>-0.75408<SPAN style="mso-spacerun: yes"> </SPAN>-0.45874 <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><o:p><FONT face="Times New Roman"> </FONT></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$NBO file=dfe_c $end<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm
0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$<st1:State w:st="on"><st1:place w:st="on">del</st1:place></st1:State><o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">Delete 2 orbitals <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">6 9<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><FONT face="Times New Roman"><SPAN style="FONT-SIZE:
14pt">$end</SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><o:p><FONT face="Times New Roman"> </FONT></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT face="Times New Roman"><U><SPAN style="FONT-SIZE: 14pt">(2) Deletion of specific Fock matrix elements.</SPAN></U><SPAN style="FONT-SIZE: 14pt"> <o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE:
14pt"><FONT face="Times New Roman">This is called for by typing "DELETE", then the number of elements to be deleted, then the keyword "ELEMENT" (or "ELEMENTS"), then the list of the elements to be deleted (each as a pair of integers). <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">Example: <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">#P RHF/6-31G* Nosymm pop=nbodel opt<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed;
TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">CH4<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><FONT face="Times New Roman"><SPAN style="FONT-SIZE: 14pt">0 1</SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN style="FONT-SIZE: 14pt"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><FONT face="Times New Roman">6<SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes">
</SPAN>0.<SPAN style="mso-spacerun: yes"> </SPAN>0. </FONT></SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN lang=AR-SA style="FONT-SIZE: 14pt"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN style="mso-spacerun: yes"><FONT face="Times New Roman"> </FONT></SPAN></SPAN><FONT face="Times New Roman"><SPAN style="FONT-SIZE: 14pt">1<SPAN style="mso-spacerun: yes"> </SPAN>0.62565<SPAN style="mso-spacerun: yes"> </SPAN>0.62565<SPAN style="mso-spacerun: yes"> </SPAN>0.62565 </SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></FONT></div>
<div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN lang=AR-SA style="FONT-SIZE: 14pt"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN style="mso-spacerun: yes"><FONT face="Times New Roman"> </FONT></SPAN></SPAN><FONT face="Times New Roman"><SPAN style="FONT-SIZE: 14pt">1<SPAN style="mso-spacerun: yes"> </SPAN>-0.62565<SPAN style="mso-spacerun: yes"> </SPAN>-0.62565<SPAN style="mso-spacerun: yes"> </SPAN>0.62565 </SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN dir=ltr></SPAN><SPAN
dir=ltr></SPAN><SPAN lang=AR-SA style="FONT-SIZE: 14pt"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN style="mso-spacerun: yes"><FONT face="Times New Roman"> </FONT></SPAN></SPAN><FONT face="Times New Roman"><SPAN style="FONT-SIZE: 14pt">1<SPAN style="mso-spacerun: yes"> </SPAN>-0.62565<SPAN style="mso-spacerun: yes"> </SPAN>0.62565<SPAN style="mso-spacerun: yes"> </SPAN>-0.62565 </SPAN><SPAN lang=AR-SA dir=rtl style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><SPAN style="FONT-SIZE: 14pt"><SPAN dir=ltr></SPAN><SPAN dir=ltr></SPAN><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun:
yes"> </SPAN>0.62565<SPAN style="mso-spacerun: yes"> </SPAN>-0.62565<SPAN style="mso-spacerun: yes"> </SPAN>-0.62565<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><o:p><FONT face="Times New Roman"> </FONT></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$NBO file=dfe_c $end<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE:
14pt"><FONT face="Times New Roman">$<st1:State w:st="on"><st1:place w:st="on">del</st1:place></st1:State><o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">DELETE<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>ELEMENTS 5 16 5 17 5 18<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$end<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><o:p><FONT face="Times New
Roman"> </FONT></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT face="Times New Roman"><U><SPAN style="FONT-SIZE: 14pt">(3) Deletion of off-diagonal blocks of the Fock matrix.</SPAN></U><SPAN style="FONT-SIZE: 14pt"> <o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">Each block is specified by two sets of orbitals, and all Fock matrix elements in common between these two sets are set to zero. This is called for by typing "ZERO", then the number of off-diagonal blocks to be zeroed, and then, for each block, the following: <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal
dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">(1) the dimensions of the block, separated by the word "BY" (e.g., "6 BY 3" if the first set has 6 orbitals and the second set has 3 orbitals); <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">(2) the list of orbitals in the first set; <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">(3) the list of orbitals in the second set. <o:p></o:p></FONT></SPAN></div>
<div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">An example is shown below: <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$NBO file=dfe_c $end<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$<st1:State w:st="on"><st1:place w:st="on">del</st1:place></st1:State><o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left;
tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">ZERO<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>BLOCKS<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>BY<SPAN style="mso-spacerun: yes"> </SPAN>5<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun:
yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>4<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>9<SPAN style="mso-spacerun: yes"> </SPAN>10<SPAN style="mso-spacerun: yes"> </SPAN>11<SPAN style="mso-spacerun: yes"> </SPAN>14<SPAN style="mso-spacerun: yes">
</SPAN>19<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>BY<SPAN style="mso-spacerun: yes"> </SPAN>2<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun:
yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>7<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>20<SPAN style="mso-spacerun: yes"> </SPAN>24<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida;
MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$end<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 14pt"><o:p><FONT face="Times New Roman"> </FONT></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">This will set the following Fock matrix elements to zero: <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN
style="FONT-SIZE: 14pt"><FONT face="Times New Roman">(3,9), (3,10), (3,11), (3,14), (3,19), (9,3), (10,3), (11,3), (14,3), (19,3), (4,9), (4,10), (4,11), (4,14), (4,19), (9,4), (10,4), (11,4), (14,4), (19,4), (1,20), (1,24), (2,20), (2,24), (7,20), (7,24) (20,1), (24,1), (20,2), (24,2), (20,7), (24,7) <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT face="Times New Roman"><U><SPAN style="FONT-SIZE: 14pt">(4) Deletion of all Rydberg and antibond orbitals.</SPAN></U><SPAN style="FONT-SIZE: 14pt"> <o:p></o:p></SPAN></FONT></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN style="FONT-SIZE: 14pt"><FONT
face="Times New Roman">The Rydberg and antibond orbitals are the non-Lewis NBO orbitals that have stars in their labels (RY*, BD*) in the NBO analysis output. To delete all these orbitals, simply enter "NOSTAR". The result of this deletion is the energy of the idealized NBO natural Lewis structure, with all Lewis NBOs doubly occupied. (Unlike other deletions, in which there is a slight loss of variational self-consistency due to the redistributed occupancy of the deleted orbitals, the result of a "NOSTAR" deletion corresponds rigorously to the variational expectation value of the determinant of doubly occupied Lewis NBOs). <o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$NBO file=dfe_c $end<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY:
kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$<st1:State w:st="on"><st1:place w:st="on">del</st1:place></st1:State><o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>NOSTAR<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">$end<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY:
kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><o:p><FONT face="Times New Roman"> </FONT></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">AND SO ON </FONT></SPAN><SPAN style="FONT-SIZE: 14pt; FONT-FAMILY: Wingdings; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'; mso-char-type: symbol; mso-symbol-font-family: Wingdings"><SPAN style="mso-char-type: symbol; mso-symbol-font-family: Wingdings">J</SPAN></SPAN><SPAN style="FONT-SIZE: 14pt"><o:p></o:p></SPAN></div> <div class=MsoNormal dir=ltr style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="FONT-SIZE: 14pt"><o:p><FONT
face="Times New Roman"> </FONT></o:p></SPAN><BR><BR><B><I>"etamar:-:fh.huji.ac.il" <owner-chemistry#ccl.net></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>Sent to CCL by: etamar---fh.huji.ac.il<BR>Hi Randall<BR>I dont know what kind of deletion you are interested at, but<BR>you can try this one.<BR>good luck<BR>Tamar<BR><BR>#hf/6-31+g* pop=(full,nbodel) 5d<BR><BR>test<BR><BR>-1 1<BR>cl 0.000000 0.000000 0.000000<BR>c 0.000000 0.000000 2.383179<BR>h -1.061228 0.000000 2.383179<BR>h 0.530614 0.919051 2.383179<BR>h 0.530614 -0.919051 2.383179<BR>cl 0.000000 0.000000 4.766359<BR><BR>$NBO archive file=test $end<BR>$del zero 2 deloc from 1 to 2 from 2 to 1 $END<BR><BR><BR><BR><BR>Quoting "Randall H Goldsmith r-goldsmith _ northwestern.edu" <BR><OWNER-CHEMISTRY==�L.NET>:<BR><BR>><BR>> Sent to CCL by: "Randall H Goldsmith" [r-goldsmith^^northwestern.edu]<BR>> Hello
all,<BR>><BR>> I'm looking to perform NBO deletion analysis using the NBO 3.1 <BR>> package that comes with Gaussian 98. Following instructions for NBO <BR>> 3.0 implementation in Gaussian 88 (the only ones i can find), i <BR>> attempted to use nonstandard input to tell Gaussian to do the <BR>> analysis, but the job always died prematurely. Does anybody know <BR>> how to perform this analysis in Gaussian 98? Obviously, an example <BR>> job file would be most valuable.<BR>><BR>> Thank you very much for your time!<BR>><BR>> randall.<BR>><BR>><BR>><BR>>><BR>><BR>><BR><BR><BR><BR>----------------------------------------------------------------<BR>This message was sent using IMP, the Internet Messaging Program.<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>Subscribe/Unsubscribe:<BR>http://www.ccl.net/chemistry/sub_unsub.shtml<BR><BR<BR><BR>Job: http://www.ccl.net/jobs<BR<BR><BR<BR><BR<BR>http://www.ccl.net/spammers.txt<BR><BR<BR><BR<BR><BR><BR><BR></BLOCKQUOTE><BR><p> __________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com
--0-2076472354-1194888739=:25522--
From owner-chemistry@ccl.net Mon Nov 12 13:30:01 2007
From: "Vishal Koparde koparde.vishal|,|gmail.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: CNS solve query
Message-Id: <-35594-071112115448-8432-xKzbG6KgFel021QMEGNd7A%%server.ccl.net>
X-Original-From: "Vishal Koparde" <koparde.vishal!A!gmail.com>
Content-Disposition: inline
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 12 Nov 2007 11:54:08 -0500
MIME-Version: 1.0
Sent to CCL by: "Vishal Koparde" [koparde.vishal^gmail.com]
Hello All,
Can anyone suggest me a tutorial for using CNS solve (other than the
one on the cns website)? Also, has anyone tried to modified the
FORTRAN 77 code or use CNS as a tool in some other software/code? I am
new to the area of X-ray crystallography. Therefore, any
comments/suggestions are greatly appreciated.
Vishal Koparde, PhD.
koparde.vishal_at_gmail.com
From owner-chemistry@ccl.net Mon Nov 12 14:04:00 2007
From: "Isaac Bersuker bersuker]-[mail.cm.utexas.edu" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL: Hydrogen bond and QSAR
Message-Id: <-35595-071112110703-5084-GyuDu+/fWHKSE7wpl7drag~~server.ccl.net>
X-Original-From: Isaac Bersuker <bersuker^-^mail.cm.utexas.edu>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=windows-1251; format=flowed
Date: Mon, 12 Nov 2007 09:07:27 -0600
MIME-Version: 1.0
Sent to CCL by: Isaac Bersuker [bersuker^mail.cm.utexas.edu]
Dear Praveen Kumar Shrivastava,
Bimolecular activity in QSAR type problems was predicted long ago...
See I. B. Bersuker et al., New J. Chem.15, N 5, 307-320, 1991.
Isaac
Praveen Kumar Shrivastava praveenshrivastav[A]gmail.com wrote:
> Sent to CCL by: "Praveen Kumar Shrivastava" [praveenshrivastav ~ gmail.com]
>
> Hello all,
> Two different drug molecule joined by hydrogen bond can be analysed for QSAR methodlogy considering as one molecule.
>
> Thank you very much for your time!
>
> Praveen>
>
>
--
Dr. Isaac B. Bersuker
Institute for Theoretical Chemistry
The University of Texas at Austin
Chem & Biochem Department
1 University Station A5300
Austin, TX 78712-0165
Phone: (512) 471-4671; Fax: (512) 471-8696
E-mail: bersuker(0)cm.utexas.edu
http://www.cm.utexas.edu/directory/isaac_bersuker/
From owner-chemistry@ccl.net Mon Nov 12 15:49:00 2007
From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas[]chem.elte.hu" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL:G: question about freezing coordinates in Gaussian
Message-Id: <-35596-071112154250-17699-N35B8OrhimRn0HSdvZG5fw===server.ccl.net>
X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas <farkas/./chem.elte.hu>
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Date: Mon, 12 Nov 2007 21:41:19 +0100
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Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas#%#chem.elte.hu]
Hi Wang,
The following example shows a Hydrogene peroxide input, where all but
the X coordinates are frozen.
-------------------------------------------------
#P Opt=(Z-Matrix) HF/3-21G
Peroxide, frozen Cartesians
0 1
O 0 X1 -1.09999998 0.00000000
H 0 X2 -0.29081242 0.40512263
O 0 X3 -1.09999998 0.00000000
H 0 X4 -1.90918755 0.40512263
X1=-2.18333334
X2=-2.50378793
X3=-0.86333334
X4=-0.54287876
-------------------------------------------------
Best wishes,
Ödön
On Fri, 2007-11-09 at 15:08 -0500, Wang xie.wang .. gmail.com wrote:
> Sent to CCL by: Wang [xie.wang]=[gmail.com]
> Dear all,
>
> Is there a way in gaussian to fix atomic x,y coordinates but allow z
> coordinate to relax in geometry optimization? Thanks a lot in advance!
>
> Wang>
>
>
--
Ödön Farkas
Associate professor
Deparment of Organic Chemistry and
Laboratory of Chemical Informatics,
Institute of Chemistry,
Eötvös Loránd University, Budapest
Address: 1/A Pázmány Péter sétány,
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