From owner-chemistry@ccl.net Sat Mar 7 02:56:00 2009 From: "Christos Garoufalis garoufal[-]physics.upatras.gr" To: CCL Subject: CCL: How print overlap matrix in G03 Message-Id: <-38788-090307025355-8967-OEzXQysQi+6tTPYIvgvH5Q,+,server.ccl.net> X-Original-From: "Christos Garoufalis" Date: Sat, 7 Mar 2009 02:53:51 -0500 Sent to CCL by: "Christos Garoufalis" [garoufal**physics.upatras.gr] Try the IOP(3/33=1) option. Printing of integrals is controlled by the IOP(3/33=xx) option. IOp(3/33) INTEGRAL PACKAGE PRINTING. 0 NO INTEGRALS ARE PRINTED. 1 PRINT ONE-ELECTRON INTEGRALS. 3 PRINT TWO-ELECTRON INTEGRALS IN STANDARD FORMAT. 4 PRINT TWO-ELECTRON INTEGRALS IN DEBUG FORMAT. 5 COMBINATION OF 1 AND 3. 6 COMBINATION OF 1 AND 4. From owner-chemistry@ccl.net Sat Mar 7 08:04:01 2009 From: "xunlei ding dingxunlei#%#gmail.com" To: CCL Subject: CCL:G: G- How to retain the symmetry in a SCF calculation ? Message-Id: <-38789-090307075916-7963-N2QJP4rB7JaarXNxntqBug~!~server.ccl.net> X-Original-From: xunlei ding Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=GB2312 Date: Sat, 7 Mar 2009 20:58:56 +0800 MIME-Version: 1.0 Sent to CCL by: xunlei ding [dingxunlei%a%gmail.com] Dear Johannes, Yes, I totally agree with you! Whatever the initial guess I set, I get the same wavefunction (usually it is the most stable one) when SCF has been done. Hope we can find a good solution to this problem. Best regards, Ding 2009/3/6 Johannes Hachmann jh388||cornell.edu : > > Sent to CCL by: "Johannes Hachmann" [jh388(0)cornell.edu] > Hi John, > > obviously you are usually interested in the proper electronic ground stat= e - but being interested in e.g. spin gaps, or a comparison of the electron= ic structure/orbital sets of different spin states, or in a specific starti= ng guess for a post-HF calculation (which happens to be not the ground stat= e) is not that far fetched... Then it doesn't really help you if your calc = always falls back on the ground state which has a symmetry that's not of in= terest for you. > > Best > > Johannes > > --------------------------------------------------------------- > Johannes Hachmann > (Dipl.-Chem., M.Sc.) > > Chan Research Group > 140D Baker Laboratory > Department of Chemistry and Chemical Biology > Cornell University > Ithaca, NY 14853-1301 > USA > --------------------------------------------------------------- > >> -----Original Message----- >> From: owner-chemistry+jh388=3D=3Dcornell.edu{}ccl.net >> [mailto:owner-chemistry+jh388=3D=3Dcornell.edu{}ccl.net] On Behalf >> Of John McKelvey jmmckel__gmail.com >> Sent: Thursday, March 05, 2009 12:12 PM >> To: Hachmann, Johannes >> Subject: CCL:G: G- How to retain the symmetry in a SCF calculation ? >> >> Is the possibility of finding a symmetry of lower energy _all >> that bad_? I can think of an obvious reason why it would be >> beneficial.... >> >> Cheers, >> >> John McKelvey >> >> >> >> On Wed, Mar 4, 2009 at 11:19 PM, Johannes Hachmann jh388 ~~ >> cornell.edu wrote: >> >> >> >> Sent to CCL by: "Johannes Hachmann" [jh388_._cornell.edu] >> Hi Ding, >> >> sorry, never ran into this problem. Note that you might >> have to try a number of orbital swaps to get to the >> wavefunction irrep you want. Also, in case you use the STABLE >> keyword, DO NOT use STABLE=3DOPT because that will likely bring >> you back to a more stable wavefunction of different symmetry. >> >> Hope that helps >> >> Best >> >> Johannes >> >> --------------------------------------------------------------- >> Johannes Hachmann >> (Dipl.-Chem., M.Sc.) >> >> Chan Research Group >> 140D Baker Laboratory >> Department of Chemistry and Chemical Biology >> Cornell University >> Ithaca, NY 14853-1301 >> USA >> --------------------------------------------------------------- >> >> > -----Original Message----- >> > From: owner-chemistry+jh388=3D=3Dcornell.edu]|[ccl.net >> > [mailto:owner-chemistry+jh388 >> =3D=3Dcornell.edu]|[ccl.net] On Behalf >> > Of xunlei ding dingxunlei:_:gmail.com >> > Sent: Wednesday, March 04, 2009 5:12 AM >> > To: Hachmann, Johannes >> > Subject: CCL:G: G- How to retain the symmetry in a >> SCF calculation ? >> > >> > >> > Sent to CCL by: xunlei ding [dingxunlei|gmail.com] >> Dear Johannes, >> > >> > Sometimes scf=3DQC works but not always. >> > I hope there be a better way for this problem. >> > >> > It seems that we can use IOP, as is described as: >> > >> > IOp(5/15) >> > Apply Abelian symmetry constraints on orbitals. >> > >> > 0 Default (1 for L502, 2 for L501 and L506). >> > 1 No. >> > 2 Yes, keep occupation of each irrep the same as the >> > initial guess. >> > 3 Yes, keep overall wavefunction the same as >> the initial guess, >> > but doing the minimal amount >> > of orbital switching to accomplish this. >> > 00 Default (use Abelian symmetry in diagonalization). >> > 10 Use Abelian symmetry in diagonalization. >> > 20 Do not use Abelian symmetry in diagonalization. >> > >> > But in my test, iop(5/15=3D2) doesn't work. >> > >> > Any more suggestions? >> > >> > Thanks a lot! >> > >> > Best regards, >> > Ding >> > >> > >> > >> > 2009/2/13 Johannes Hachmann jh388[*]cornell.edu >> > : >> > > >> > > Sent to CCL by: "Johannes Hachmann" >> [jh388!A!cornell.edu] Hi Ding, >> > > >> > > use SCF=3DQC (however quadratically convergent SCF is a bit >> > costy...). >> > > See description under >> > http://www.gaussian.com/g_ur/k_guess.htm on the >> > > bottom together with GUESS=3DALTER. This is not a >> > particularly elegant >> > > way to do things (compared to just specifying the >> state symmetry in >> > > e.g. MOLPRO) but it works. You might want to use the STABLE >> > option so >> > > that you know whether you have instabilities to which other >> > states and >> > > which additional MO swaps you might want to perform. >> > > >> > > Best >> > > >> > > Johannes >> > > >> > > >> --------------------------------------------------------------- >> > > Johannes Hachmann >> > > (Dipl.-Chem., M.Sc.) >> > > >> > > Chan Research Group >> > > 140D Baker Laboratory >> > > Department of Chemistry and Chemical Biology >> Cornell University >> > > Ithaca, NY 14853-1301 USA >> > > >> --------------------------------------------------------------- >> > >> -----Original Message----- >> > >> From: owner-chemistry+jh388=3D=3Dcornell.edu[]ccl.net >> > >> [mailto:owner-chemistry+jh388 >> =3D=3Dcornell.edu[]ccl.net] On Behalf O= f >> > >> xunlei ding dingxunlei::gmail.com >> > >> Sent: Friday, February 13, 2009 3:42 AM >> > >> To: Hachmann, Johannes >> > >> Subject: CCL:G: G- How to retain the symmetry in a SCF >> > calculation ? >> > >> >> > >> >> > >> Sent to CCL by: xunlei ding >> [dingxunlei.:.gmail.com] Dear CCLers, >> > >> >> > >> In the manual of G03, the key word "SCF=3D Symm" is >> > discribed as below: >> > >> Retain all symmetry constraints: make the number of >> > occupied orbitals >> > >> of each symmetry type (abelian irreducible >> > >> representation) match that of the initial guess. Use this >> > option to >> > >> retain a specific state of the wavefunction throughout the >> > >> calculation. It is the default only for GVB calculations. >> > >> >> > >> But sometimes it doesn't work and the last state >> is different from >> > >> the initial state. >> > >> >> > >> Could you give me more suggestions on how to retain the >> > symmetry in a >> > >> SCF calculation? >> > >> >> > >> Thanks! >> > >> >> > >> Best regards, >> > >> Ding >> > >> >> > >> >> > >> >> > >> -=3D This is automatically added to each message by the >> > mailing script >> > >> =3D- To recover the email address of the author of the >> > message, please >> > >> change the strange characters on the top line to the [] >> > sign. You can >> > >> also> >> > >> Conferences: >> > >> http://server.ccl.net/chemistry/announcements/conferences/ >> > >> >> > >> Search Messages: http://www.ccl.net/htdig (login: ccl, >> > >> Password: search)> >> > >> >> > > >> > > >> > > >> > > -=3D This is automatically added to each message by the >> > mailing script >> > > =3D-> Search Messages: http://www.ccl.net/htdig (login: ccl, >> > Password: >> > > search)> >> > > >> > > >> > >> > >> > >> > -- >> > ------------------------------------------------------ >> > Xun-Lei Ding >> > Associate Research Professor of Physical Chemistry State Key >> > Lab for Struct. Chem. of Unstable and Stable Species >> > Institute of Chemistry, The Chinese Academy of Sciences >> > Zhongguancun North First Street 2=A3=AC >> > Beijing 100190, P. R. China >> > Phone 86-10-62568330 >> > Fax 86-10-62559373 >> > >> > >> > >> > -=3Dhis is automatically added to each message by the >> mailing script =3D >> > To recover the email address of the author of the message, >> > please change> > Conferences: >> > http://server.ccl.net/chemistry/announcements/conferences/ >> > > > > >> > >> >> >> >> - This is automatically added to each message by the >> mailing script - >> To recover the email address of the author of the >> message, please change >> the strange characters on the top line to the {} sign. >> You can also> > > > > > Conference= s: >> http://server.ccl.net/chemistry/announcements/conferences/ >> >> Search Messages: >> http://www.ccl.net/chemistry/searchccl/index.shtml >> > > >> >> >> >> >> > > > > - This is automatically added to each message by the mailing script -> > > --=20 ------------------------------------------------------ Xun-Lei Ding Associate Research Professor of Physical Chemistry State Key Lab for Struct. Chem. of Unstable and Stable Species Institute of Chemistry, The Chinese Academy of Sciences Zhongguancun North First Street 2=A3=AC Beijing 100190, P. R. China Phone 86-10-62568330 Fax 86-10-62559373 From owner-chemistry@ccl.net Sat Mar 7 08:39:00 2009 From: "xunlei ding dingxunlei]![gmail.com" To: CCL Subject: CCL:G: How print overlap matrix in G03 Message-Id: <-38790-090307080312-8516-FKO5Y/sSYtKfNpHpx/lWTw(a)server.ccl.net> X-Original-From: xunlei ding Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=GB2312 Date: Sat, 7 Mar 2009 21:02:57 +0800 MIME-Version: 1.0 Sent to CCL by: xunlei ding [dingxunlei-,-gmail.com] Dear Jos, Try to set Iop(5/33=3D3,3/33=3D1) in the "# line". Hope it is what you want. Best wishes, Ding 2009/3/7 Molina Jos Ramon jmolina(!)unsa.edu.ar : > > Sent to CCL by: "Molina Jos Ramon" [jmolina*unsa.edu.ar] > Dear All: > I want to obtein the overlap matrix > (S) in the output file of the gaussian 03 program, who > can give me some advice to make gaussian 03 print this > > matrix. or which program can print it. > I obtein the rwf file with sentence %rwf=3Drwf_file_name.rwf > > How to use rwfdump to extract the overlapmatrix? > > Best Wish! > > > Jos > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 ------------------------------------------------------ Xun-Lei Ding Associate Research Professor of Physical Chemistry State Key Lab for Struct. Chem. of Unstable and Stable Species Institute of Chemistry, The Chinese Academy of Sciences Zhongguancun North First Street 2=A3=AC Beijing 100190, P. R. China Phone 86-10-62568330 Fax 86-10-62559373 From owner-chemistry@ccl.net Sat Mar 7 17:48:02 2009 From: "Hossein Fallah hossfallah]~[gmail.com" To: CCL Subject: CCL: First Announcement: ICCMSE 2009 Aromaticity Symposium-Crete (Greece) Message-Id: <-38791-090307153737-9783-H05SZDKejGYUZNBMzIEFSA-#-server.ccl.net> X-Original-From: "Hossein Fallah" Date: Sat, 7 Mar 2009 15:37:33 -0500 Sent to CCL by: "Hossein Fallah" [hossfallah(0)gmail.com] Dear Colleagues Im pleased to inform you that a symposium entitled: "Aromaticity- Dedicated to Professor Dr. Paul von Ragu Schleyer on the occasion of his 80th birthday will be held at 7th International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009), Crete, Greece, 29 September-03 October 2009. The symposium is ideal for presenting your latest and best research on the applications of Structural, Energetic, Magnetic and other criteria to evaluate Aromaticity of organic and inorganic compounds and nanostructures. Furthermore, other aspects of Quantum Chemistry and Applications of Density Functional Theory, Advances in the synthesis of novel aromatic systems and study of their properties by experimental physical techniques will also be covered. All are warmly invited to participate. Please submit your one page abstract to my email address: hossfallah a yahoo.com More information about the symposium (entitled symposium 10) is now available at the conference homepage: http://www.iccmse.org/Sessions_Minisymposia.htm If there is any further questions feel free to ask me. Looking forward to seeing you in Crete My personal best wishes Organizer of the Symposium Dr. Hossein Fallah-Bagher-Shaidaei Associate Professor of Organic Chemistry Department of Chemistry Islamic Azad University-Rasht Branch P. O. Box 41335-3516 Rasht, IRAN Email: hossfallah a yahoo.com From owner-chemistry@ccl.net Sat Mar 7 18:24:01 2009 From: "cesar meendoza martinez rasecazodnem__hotmail.com" To: CCL Subject: CCL:G: help with gaussian Message-Id: <-38792-090306112249-19283-SWn6ep4SsL6GZiFP3H6pGA*server.ccl.net> X-Original-From: "cesar meendoza martinez" Date: Fri, 6 Mar 2009 11:22:45 -0500 Sent to CCL by: "cesar meendoza martinez" [rasecazodnem[a]hotmail.com] >> I want to make ONIOM whit a protein, but in gaussian is necesary put> parameters from force field of AMBER. I really dont know how make it, will> be very useful if somebody could help me with this matter, I know how prepare the> input (ONIOM) with gaussian, but I dont know how put those parameters.> Thank you>> Cesar Mendoza Martinez> Student of master degree> UNAM> From owner-chemistry@ccl.net Sat Mar 7 18:58:01 2009 From: "Hossein Fallah-Bagher-Shaidaei hossfallah-*-gmail.com" To: CCL Subject: CCL: =?windows-1252?Q?First_Announcement=3A_ICCMSE_2009_=96_=93Aromaticity_S?= =?windows-1252?Q?ymposium=94=2DCrete_=28Greece=29?= Message-Id: <-38793-090307154424-10354-KVP31wg1rEHoz9JSuRSxbg(~)server.ccl.net> X-Original-From: Hossein Fallah-Bagher-Shaidaei Content-Type: multipart/alternative; boundary=00163649a4516caabe04648cc7f2 Date: Sat, 7 Mar 2009 23:25:10 +0330 MIME-Version: 1.0 Sent to CCL by: Hossein Fallah-Bagher-Shaidaei [hossfallah===gmail.com] --00163649a4516caabe04648cc7f2 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Colleagues I=92m pleased to inform you that a symposium entitled: "*Aromaticity*- Dedicated to Professor Dr. Paul von Ragu=E9 Schleyer on the occasion of his 80th birthday=94 will be held at 7th International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009), Crete, Greece, 29 September-0= 3 October 2009. The symposium is ideal for presenting your latest and best research on the applications of Structural, Energetic, Magnetic and other criteria to evaluate Aromaticity of organic and inorganic compounds and nanostructures. Furthermore, other aspects of Quantum Chemistry and Applications of Density Functional Theory, Advances i= n the synthesis of novel aromatic systems and study of their properties by experimental physical techniques will also be covered. All are warmly invited to participate. Please submit your one page abstract to my email address: hossfallah^_^yahoo.com More information about the symposium (entitled symposium 10) is now available at the conference homepage: http://www.iccmse.org/Sessions_Minisymposia.htm If there is any further questions feel free to ask me. Looking forward to seeing you in Crete My personal best wishes Organizer of the Symposium Dr. Hossein Fallah-Bagher-Shaidaei Associate Professor of Organic Chemistry Department of Chemistry Islamic Azad University-Rasht Branch P. O. Box 41335-3516 Rasht, IRAN Email: hossfallah^_^yahoo.com --00163649a4516caabe04648cc7f2 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable

<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">Dear Col= leagues

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<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">I=92m=A0= pleased to inform you that a symposium entitled:

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&= quot;Aromaticity= - Dedicated to Professor Dr. Paul von Ragu=E9 Schleyer on the occasion of h= is 80th birthday=94

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<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">will be = held at 7th International Conference of Computational Methods in Sciences a= nd Engineering 2009 (ICCMSE =A02009), Crete, Greece, 29 September-03 Octobe= r 2009.

<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">The symp= osium is ideal for presenting your latest and best research on the applicat= ions of Structural, Energetic, Magnetic and other criteria to evaluate Arom= aticity of organic and
inorganic compounds and nanostructures. Furthermore, other aspects of Quant= um Chemistry and Applications of Density Functional Theory, Advances in the= synthesis of novel aromatic systems and study of their properties by exper= imental physical techniques will also be covered.
All are warmly invited to participate. Please submit your one page abstract= to my email address:

<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">
=A0

<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">hossfallah^_^yahoo.com

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More= information about the symposium (entitled symposium 10) is=A0 now availabl= e at the conference homepage:

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=A0<= /span>

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<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">If there= is any=A0further questions feel free to ask me.

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<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">Looking = forward to seeing you in Crete

My personal best wishes

<= span style=3D"FONT-SIZE: 10pt; COLOR: #333333; FONT-FAMILY: Arial">
Orga= nizer of the Symposium
Dr. Hossein Fallah-Bagher-Shaidaei
Associate P= rofessor of Organic Chemistry
Department of Chemistry
Islamic Azad University-Rasht Branch
P. O. Bo= x 41335-3516
Rasht, IRAN
Email: hossfallah^_^yah= oo.com

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