From: "CCL" To: "Labanowski, Jan -id#3pv-" Subject: CCL: Testing the new ccl Message-Id: <-id#3pv-28856-050710005000-32030-uNy46x+EILo1kNckC1/Z/g-#-server.ccl.net> X-Original-From: Jan K Labanowski Sender: owner-chemistry-#-server.ccl.net Errors-To: owner-chemistry-#-server.ccl.net Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 MIME-Version: 1.0 Sent to CCL by: Jan K Labanowski The test of ccl -- Jan K. Labanowski, Ph.D. Tel. (574) 631-5465 Science Computing Facility FAX (574) 631-9293 University of Notre Dame 225 Nieuwland Science Hall Notre Dame, IN 46556-5670 -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY-#-ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST-#-ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From: "CCL" To: "Labanowski, Jan -id#3pv-" Subject: CCL: Testing the new ccl Message-Id: <-id#3pv-28857-050710012324-12226-uNy46x+EILo1kNckC1/Z/g|a|server.ccl.net> X-Original-From: Jan K Labanowski Sender: owner-chemistry|a|server.ccl.net Errors-To: owner-chemistry|a|server.ccl.net Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 MIME-Version: 1.0 Sent to CCL by: Jan K Labanowski Another test ----- Forwarded message from CCL ----- Date: Sun, 10 Jul 2005 00:52:26 -0400 From: CCL Reply-To: CCL Subject: CCL: Testing the new ccl To: "Labanowski, Jan " Sent to CCL by: Jan K Labanowski The test of ccl -- Jan K. Labanowski, Ph.D. Tel. (574) 631-5465 Science Computing Facility FAX (574) 631-9293 University of Notre Dame 225 Nieuwland Science Hall Notre Dame, IN 46556-5670 -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY|a|ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST|a|ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page----- End forwarded message ----- -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY|a|ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST|a|ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From owner-chemistry@ccl.net Mon Jul 11 00:46:36 2005 From: "CCL" To: CCL Subject: CCL: Release of R.E.D-II Message-Id: <-28865-050710202736-28038-Au/qAxHII6T7fQd6R7/4Ng(~)server.ccl.net> X-Original-From: gurusamy gurusamy Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1325370518-1121041650=:67588" MIME-Version: 1.0 Sent to CCL by: gurusamy gurusamy --0-1325370518-1121041650=:67588 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit dear sir do you have tutorial for running MD lipid bilayers pg FyD wrote: Dear All, I am pleased to announce the release of the R.E.D. program, version 2.0., http://www.u-picardie.fr/labo/lbpd/RED/. We developed the R.E.D. I program (RESP ESP charge Derive, version 1.0) to automatically derive 'RESP' and 'ESP' charges starting from an un-optimized PDB structure. R.E.D. sequentially executes (i) either the "GAMESS" program or the "Gaussian" program to optimize the target structure and to compute the corresponding MEP, and (ii) the "RESP" program to fit the atom-centered charges to the grid previously determined. Format conversions needed during the procedure and "GAMESS", "Gaussian" and "RESP" inputs are automatically generated by R.E.D. By controlling the molecular orientation of the optimized geometry, a new RESP fitting procedure based on multi-orientation feature is proposed and allows getting highly reproducible 'RESP' and 'ESP' charges whatever the QM software and starting Cartesian coordinates are. With R.E.D. II (version 2.0), multi-conformation RESP and ESP fit has been implemented, and can also be automatically carried out using a well defined set of molecular conformations. Thus, 'multi-conformation' and 'multi-orientation' RESP fit can be performed together or independently according to the user choice. 'Standard' but also 'non-standard' RESP inputs can now be generated. The geometry optimization ouput generated by one of the two QM programs can be used as input for MEP computation using the second QM program. Finally, RESP and ESP charges can be derived for chemical elements having up to a total number of electrons, Z = 35. And much more... Thus, R.E.D. makes the derivation of the 'RESP' and 'ESP' charges a straightforward, simple and highly reliable procedure. R.E.D. has been written with the "Perl" programming language, and X R.E.D. with the "tcl/tk" programming language, making these two programs highly flexible and portable. R.E.D. and X R.E.D. have been tested on PC-LINUX and SGI-IRIX workstations, but should work on all other UNIX platforms. They are "free" (i. e. provided at no cost) for academic users after signing a license. On the contrary, a fee is demanded to commercial users for the use of R.E.D. & X R.E.D. - A new manual has been written taking into account most of the problems discussed in the AMBER mailing list. See http://www.u-picardie.fr/labo/lbpd/RED/RED-II.pdf - The FAQ about R.E.D. I has been updated, and contains now more than 50 FAQs. See http://www.u-picardie.fr/labo/lbpd/RED/FAQ-I.htm - The FAQ about R.E.D II will be updated and is be available at: http://www.u-picardie.fr/labo/lbpd/RED/FAQ-II.htm - The six bugs reported for R.E.D. I, http://www.u-picardie.fr/labo/lbpd/RED/bugs-I, have been corrected. - The future bugfixes for the R.E.D. II bugs will be available at http://www.u-picardie.fr/labo/lbpd/RED/bugs-II - The X R.E.D. graphical interface, http://www.u-picardie.fr/labo/lbpd/RED/XRED.htm, has been updated to execute R.E.D. II. - Finally, all the users which used a R.E.D.-II beta version, should re-download R.E.D.-II since new features have just been added in the final version. Best regards, Francois -- F.-Y. Dupradeau DMAG EA 3901 & Faculte de Pharmacie, Amiens, France The Scripps Research Institute, La Jolla, CA, USA -- http://www.u-picardie.fr/labo/lbpd/FyD.htmMr. P. Gurusamy, Lecturer in Chemistry (S.G), Department of Chemistry, Sri. Ramasay Naidu Memorial College, Sattur-626203, Virudhunagar District, Tamilnadu, India. --------------------------------- Sell on Yahoo! Auctions - No fees. Bid on great items. --0-1325370518-1121041650=:67588 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
dear sir
do you have tutorial for running MD lipid bilayers
pg

FyD <fyd(~)u-picardie.fr> wrote:
Dear All,

I am pleased to announce the release of the R.E.D. program, version 2.0.,
http://www.u-picardie.fr/labo/lbpd/RED/.

We developed the R.E.D. I program (RESP ESP charge Derive, version 1.0) to
automatically derive 'RESP' and 'ESP' charges starting from an un-optimized PDB
structure. R.E.D. sequentially executes (i) either the "GAMESS" program or the
"Gaussian" program to optimize the target structure and to compute the
corresponding MEP, and (ii) the "RESP" program to fit the atom-centered charges
to the grid previously determined. Format conversions needed during the
procedure and "GAMESS", "Gaussian" and "RESP" inputs are automatically
generated by R.E.D. By controlling the molecular orientation of the optimized
geometry, a new RESP fitting procedure based on multi-orientation feature is
proposed and allows getting highly reproducible 'RESP' and 'ESP' charges
whatever the QM software and starting Cartesian coordinates are.

With R.E.D. II (version 2.0), multi-conformation RESP and ESP fit has been
implemented, and can also be automatically carried out using a well defined set
of molecular conformations. Thus, 'multi-conformation' and 'multi-orientation'
RESP fit can be performed together or independently according to the user
choice. 'Standard' but also 'non-standard' RESP inputs can now be generated.
The geometry optimization ouput generated by one of the two QM programs can be
used as input for MEP computation using the second QM program. Finally, RESP
and ESP charges can be derived for chemical elements having up to a total
number of electrons, Z = 35. And much more...

Thus, R.E.D. makes the derivation of the 'RESP' and 'ESP' charges a
straightforward, simple and highly reliable procedure.

R.E.D. has been written with the "Perl" programming language, and X R.E.D. with
the "tcl/tk" programming language, making these two programs highly flexible
and portable. R.E.D. and X R.E.D. have been tested on PC-LINUX and SGI-IRIX
workstations, but should work on all other UNIX platforms. They are "free" (i.
e. provided at no cost) for academic users after signing a license. On the
contrary, a fee is demanded to commercial users for the use of R.E.D. & X
R.E.D.

- A new manual has been written taking into account most of the problems
discussed in the AMBER mailing list.
See http://www.u-picardie.fr/labo/lbpd/RED/RED-II.pdf

- The FAQ about R.E.D. I has been updated, and contains now more than 50 FAQs.
See http://www.u-picardie.fr/labo/lbpd/RED/FAQ-I.htm
- The FAQ about R.E.D II will be updated and is be available at:
http://www.u-picardie.fr/labo/lbpd/RED/FAQ-II.htm

- The six bugs reported for R.E.D. I,
http://www.u-picardie.fr/labo/lbpd/RED/bugs-I, have been corrected.
- The future bugfixes for the R.E.D. II bugs will be available at
http://www.u-picardie.fr/labo/lbpd/RED/bugs-II

- The X R.E.D. graphical interface,
http://www.u-picardie.fr/labo/lbpd/RED/XRED.htm, has been updated to execute
R.E.D. II.

- Finally, all the users which used a R.E.D.-II beta version, should re-download
R.E.D.-II since new features have just been added in the final version.

Best regards, Francois

--
F.-Y. Dupradeau
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
The Scripps Research Institute, La Jolla, CA, USA
--
http://www.u-picardie.fr/labo/lbpd/FyD.htm








Mr. P. Gurusamy,
Lecturer in Chemistry (S.G),
Department of Chemistry,
Sri. Ramasay Naidu Memorial College,
Sattur-626203,
Virudhunagar District,
Tamilnadu,
India.

Sell on Yahoo! Auctions - No fees. Bid on great items. --0-1325370518-1121041650=:67588-- From owner-chemistry@ccl.net Mon Jul 11 02:28:28 2005 From: "CCL" To: CCL Subject: CCL: Test... Please delete Message-Id: <-28866-050711011501-21888-2RDTRT2msSiDENvGEGjzDA:_:server.ccl.net> X-Original-From: Jan K Labanowski Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 MIME-Version: 1.0 Sent to CCL by: Jan K Labanowski Sorry, I need to test the new CCL mailing gizmo... Please delete... Jan -- Jan K. Labanowski, Ph.D. Tel. (574) 631-5465 Science Computing Facility FAX (574) 631-9293 University of Notre Dame 225 Nieuwland Science Hall Notre Dame, IN 46556-5670 From owner-chemistry@ccl.net Mon Jul 11 03:10:19 2005 From: "CCL" To: CCL Subject: CCL: And another short test Message-Id: <-28867-050711030920-16589-uNy46x+EILo1kNckC1/Z/g-*-server.ccl.net> X-Original-From: Jan K Labanowski Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 MIME-Version: 1.0 Sent to CCL by: Jan K Labanowski Testing -- Jan K. Labanowski, Ph.D. Tel. (574) 631-5465 Science Computing Facility FAX (574) 631-9293 University of Notre Dame 225 Nieuwland Science Hall Notre Dame, IN 46556-5670 From owner-chemistry@ccl.net Mon Jul 11 03:23:50 2005 From: "CCL" To: CCL Subject: CCL: W:Another short test Message-Id: <-28868-050711032316-17425-uNy46x+EILo1kNckC1/Z/g_-_server.ccl.net> X-Original-From: "Jan Labanowski" Sent to CCL by: "Jan Labanowski" This is a test of the Web form submission This is a test of the Web form submission This is a test of the Web form submission This is a test of the Web form submission From owner-chemistry@ccl.net Mon Jul 11 05:27:20 2005 From: "CCL" To: CCL Subject: CCL: solids properies by semiempirical methods Message-Id: <-28869-050711041839-21712-uNy46x+EILo1kNckC1/Z/g=-=server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 MIME-Version: 1.0 Sent to CCL by: may abdelghani Hell, CCLers I would exceedingly appreciate if someone were as kind as to direct me to software that is capable studying the properties of solids (crystals, slabs...ext) using semiempirical methods( one of ZDO methods= INDO, CNDO..) ___________________________________________________________________________ Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger Téléchargez cette version sur http://fr.messenger.yahoo.com From owner-chemistry@ccl.net Mon Jul 11 05:28:07 2005 From: "CCL" To: CCL Subject: CCL: slabs and supercells Message-Id: <-28870-050711042208-21990-uNy46x+EILo1kNckC1/Z/g~!~server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 MIME-Version: 1.0 Sent to CCL by: may abdelghani Hello, CCLer What we mean by slabs and supercells, and why we study them? best regards ___________________________________________________________________________ Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger Téléchargez cette version sur http://fr.messenger.yahoo.com From owner-chemistry@ccl.net Mon Jul 11 07:53:51 2005 From: "CCL" To: CCL Subject: CCL: slabs and supercells Message-Id: <-28872-050711042208-21990-2RDTRT2msSiDENvGEGjzDA_-_server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 MIME-Version: 1.0 Sent to CCL by: may abdelghani Hello, CCLer What we mean by slabs and supercells, and why we study them? best regards ___________________________________________________________________________ Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger Téléchargez cette version sur http://fr.messenger.yahoo.com From owner-chemistry@ccl.net Mon Jul 11 08:00:18 2005 From: "CCL" To: CCL Subject: CCL: solids properies by semiempirical methods Message-Id: <-28873-050711041839-21712-wkQdM61cJPwfH5z1YARALw=-=server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 MIME-Version: 1.0 Sent to CCL by: may abdelghani Hell, CCLers I would exceedingly appreciate if someone were as kind as to direct me to software that is capable studying the properties of solids (crystals, slabs...ext) using semiempirical methods( one of ZDO methods= INDO, CNDO..) ___________________________________________________________________________ Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger Téléchargez cette version sur http://fr.messenger.yahoo.com From owner-chemistry@ccl.net Mon Jul 11 11:05:24 2005 From: "CCL" To: CCL Subject: CCL: Symmetry breaking during CASSCF Message-Id: <-28875-050711103052-11443-gJKokDZHWSap5rm98+rrIw(!)server.ccl.net> X-Original-From: Wai-To Chan Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii MIME-Version: 1.0 Sent to CCL by: Wai-To Chan <<<<<<<<<<<<<<<< Dear CCL Readers, I have a planar conjugated organic molecule that, on paper, has D2h symmetry. I am working with the hypothesis that the molecule is a biradical singlet. I want to perform a CASSCF(2,2) on this molecule to estimate the biradical character of this molecule. When I calculate the molecule with the constraint that the molecule has D2h symmetry, the calculation has severe convergence problems. If I remove this constraint, the molecule distorts to a C2v symmetry and I obtain a biradical character ~20%. I checked the orbitals being used for the CASSCF calculation and they look right (one nonbonding and another slightly antibonding). Is the situation described above correct? Can an organic molecule have such a symmetry breaking as a result of a CASSCF calculation? Is the molecule really a C2v system? Any suggestions are welcome. Thank you very much in advance for your help. Sincerely yours, Gustavo L.C. Moura >>>>>>>>>>>>>>>>>>>>>> I assume that you removed the D2h symmetry constraint by changing the original cartesian coordinates just small enough for the program to recognize the C2v symmetry. If the distortion of the C2v structure from D2h is not too large I would repeat the optimization starting with the undistorted D2h geometry. Small deviation from ideal symmtry is not that unusual with CASSCF geometry optimization even when it is properly executed. I would try to avoid the convergence difficulties by changing the symmetry of the wavefunction instead of the geometry. With GAMESS this can be done by specifying a lower symmetry than D2h in the $DET or $DRT input card. With Gaussian I am not sure how this can be done. Perhaps the nosymm keyword could do but I am not sure if it is effective in the CASSCF step. If the CASSCF is based on UHF unrestricted orbitals I will try to break the symmetry of the UHF wavefunction. If your casscf-optimized C2V geometry is clearly distinctive from the D2h symmetry you perceive to be correct a possible explanation is that the active space in your MCSCF wavefunction is not sufficiently large. A 2-electrons-2-MOs active space is of the minimum size for diradicals. Your system seems to be more of a diradicaloid than an open-shell singlet diradical. It may sound surprising but partial diradical systems may require a larger active space than a pure diradical. With Gaussian I would design the size of the active space required by running a UHF calculation on the D2h structure first with guess=mix and stable=opt specified. I would then examine the occupancy of the UHF-natural orbitals (with pop=naturalorbitals). If the fraction occupancies of the natural orbitals beyond the HOMO and the LUMO are significant I would increase the active space size accordingly. Wai-To Chan From owner-chemistry@ccl.net Mon Jul 11 11:01:15 2005 From: "CCL" To: CCL Subject: CCL: Symmetry breaking during CASSCF Message-Id: <-28874-050711103052-11443-gJKokDZHWSap5rm98+rrIw-.-server.ccl.net> X-Original-From: Wai-To Chan Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii MIME-Version: 1.0 Sent to CCL by: Wai-To Chan <<<<<<<<<<<<<<<< Dear CCL Readers, I have a planar conjugated organic molecule that, on paper, has D2h symmetry. I am working with the hypothesis that the molecule is a biradical singlet. I want to perform a CASSCF(2,2) on this molecule to estimate the biradical character of this molecule. When I calculate the molecule with the constraint that the molecule has D2h symmetry, the calculation has severe convergence problems. If I remove this constraint, the molecule distorts to a C2v symmetry and I obtain a biradical character ~20%. I checked the orbitals being used for the CASSCF calculation and they look right (one nonbonding and another slightly antibonding). Is the situation described above correct? Can an organic molecule have such a symmetry breaking as a result of a CASSCF calculation? Is the molecule really a C2v system? Any suggestions are welcome. Thank you very much in advance for your help. Sincerely yours, Gustavo L.C. Moura >>>>>>>>>>>>>>>>>>>>>> I assume that you removed the D2h symmetry constraint by changing the original cartesian coordinates just small enough for the program to recognize the C2v symmetry. If the distortion of the C2v structure from D2h is not too large I would repeat the optimization starting with the undistorted D2h geometry. Small deviation from ideal symmtry is not that unusual with CASSCF geometry optimization even when it is properly executed. I would try to avoid the convergence difficulties by changing the symmetry of the wavefunction instead of the geometry. With GAMESS this can be done by specifying a lower symmetry than D2h in the $DET or $DRT input card. With Gaussian I am not sure how this can be done. Perhaps the nosymm keyword could do but I am not sure if it is effective in the CASSCF step. If the CASSCF is based on UHF unrestricted orbitals I will try to break the symmetry of the UHF wavefunction. If your casscf-optimized C2V geometry is clearly distinctive from the D2h symmetry you perceive to be correct a possible explanation is that the active space in your MCSCF wavefunction is not sufficiently large. A 2-electrons-2-MOs active space is of the minimum size for diradicals. Your system seems to be more of a diradicaloid than an open-shell singlet diradical. It may sound surprising but partial diradical systems may require a larger active space than a pure diradical. With Gaussian I would design the size of the active space required by running a UHF calculation on the D2h structure first with guess=mix and stable=opt specified. I would then examine the occupancy of the UHF-natural orbitals (with pop=naturalorbitals). If the fraction occupancies of the natural orbitals beyond the HOMO and the LUMO are significant I would increase the active space size accordingly. Wai-To Chan From owner-chemistry@ccl.net Mon Jul 11 12:49:28 2005 From: "CCL" To: CCL Subject: CCL: CCL Macromodel conformation search Message-Id: <-28876-050711121545-11837-gJKokDZHWSap5rm98+rrIw(_)server.ccl.net> X-Original-From: Eric Bennett Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed MIME-Version: 1.0 Sent to CCL by: Eric Bennett khunter(_)mta.ca wrote: >Was wondering if it was possible to do a conformational search with Macromodel >where one is changing the puckering in a five membered ring. > > You can search ring conformations using either (a) the LMCS [for a few hundres atoms] or LMC2 [for very large systems] directives or (b) RCA4 and TORS directives in the command file. LMCS is easier and tends to be more efficient for large rings, although it may not matter for a five membered ring. If you are setting up the job in Maestro, then under the "CSearch" tab of the Conformational Search window you need to pick a 'Method' that includes "Low Mode". If you are searching a single molecule then you probably either want "Mixed MCMM/Low Mode" (if you are defining other torsions to be searched) or "Pure Low Mode" (if you are not defining torsions). LowMode distorts the molecule along some cominbation of its calculated vibrational modes and will perturb any atoms that are not "frozen" (much to my consternation it *will* try to move atoms which are "fixed"). As compared to simple torsion searching, LowMode is also more likely to flip chiral centers so be sure to define chiral centers if your molecule has any. Some LMCS references: J. Comput. Chem. 20(15), 1671-1684 (1999) JACS 118(21), 5011-5019 (1996) -- Eric Bennett, Center for Drug Design, U of Minnesota I am not a vegetarian because I love animals. I am a vegetarian because I hate plants. - A. Whitney Brown From owner-chemistry@ccl.net Mon Jul 11 21:03:43 2005 From: "CCL" To: CCL Subject: CCL: Running GVB on Gaussian98 Message-Id: <-28877-050711185534-24006-gJKokDZHWSap5rm98+rrIw.:.server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Jo=E3o_Lins?= Content-Type: multipart/alternative; boundary="----=_Part_2066_11169291.1121122520094" Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Jo=E3o_Lins?= ------=_Part_2066_11169291.1121122520094 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi! Do you know how to define a sigma pair for a homo-diatomic molecule (ex:=20 Li2) in order to run a GVB/PP on Gaussian98? Thanks in advance. ---- Jo=E3o Ot=E1vio M. A. Lins ------=_Part_2066_11169291.1121122520094 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
 Hi!

 Do you know how to define a sigma pair for a ho= mo-diatomic molecule (ex: Li2) in order to run a GVB/PP on Gaussian98?
 
 Thanks in advance.

----
Jo=E3o Ot=E1vio M. A. Lins
=  
------=_Part_2066_11169291.1121122520094--