From owner-chemistry@ccl.net Fri Apr 9 02:15:00 2010 From: "Joaquin Barroso Flores joaco_barroso/./yahoo.com" To: CCL Subject: CCL:G: visualizing NBO using Molekel Message-Id: <-41626-100409010204-17606-p6139HDVlE6ofJwEiacyrg]*[server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-2134544072-1270785713=:11578" Date: Thu, 8 Apr 2010 21:01:53 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso^^yahoo.com] --0-2134544072-1270785713=:11578 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable To the best of my knowledge, Molekel 5.x does not support visualization of = NBO results since files such as jobname.37 or jobname.47 aren't recognized = by the built in OpenBabel module which actually opens files in this program= . I also suggest the use of previous versions of Molekel or, if available, = GaussView.=0AI don't want to be self promoting but there is an entry on my = blog describing the process for NBO visualization with either of the two pr= ograms.=0A=0Ahttp://joaquinbarroso.wordpress.com/2009/09/24/nbo-visualizati= on/=0A=0AI've posted this link previously in symmilar messages to the CCL b= ut the question just keeps arising. I hope nobody takes it the wrong way.= =0A=0AJoaquin B.=0A=0A =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0AJoaquin Barroso-Flores, Ph. D.=0AFacultate= a de Chimie, Universitatea Babes-Bolyai=0ACluj-Napoca, Romania=0A=0A=0A-> h= ttp://joaquinbarroso.wordpress.com=0A=0A=0Ajoaquinbarroso''a''chem.ubbcluj.= ro=0Ajoaquin.barroso''a''gmail.com "Blogastronom=EDa": http://joaquinbarros= o.blogspot.com =0A=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=0A=0A=0A=0A=0A________________________________= =0ADe: Decai Yu decai-yu . northwestern.edu =0APar= a: "Flores, Joaquin Barroso " =0AEnviado: = jueves, 8 de abril, 2010 12:35:31=0AAsunto: CCL:G: visualizing NBO using Mo= lekel=0A=0A=0ASent to CCL by: "Decai Yu" [decai-yu#,#northwestern.edu]=0ADe= ar All,=0A=0AI am trying to visualize NBO using Molekel.=0AAccording to a p= revious post, =0Ahttp://www.ccl.net/chemistry/resources/messages/2007/04/05= .011-dir/index=0A.html=0AI need to go to the menu load->nbo orb.=0ABut I co= uldn't find the "load" on the molekel 5.3.=0AAny suggestions?=0A=0AThanks!= =0A=0ADecai Yu=0A=0A=0A=0A> -----Original Message-----=0A> From: owner-chem= istry+decai-yu=3D=3Dnorthwestern.edu() ccl.net=0A[mailto:owner-=0A> chemist= ry+decai-yu=3D=3Dnorthwestern.edu() ccl.net] On Behalf Of Jens=0ASpanget-= =0A> Larsen spanget~!~ruc.dk=0A> Sent: Thursday, April 08, 2010 3:18 AM=0A>= To: Yu, Decai =0A> Subject: CCL:G: 3d Orbtial using Gaussian=0A> =0A> =0A>= Sent to CCL by: Jens Spanget-Larsen [spanget]_[ruc.dk]=0A> =0A> Dear Decai= Yu,=0A> the keywords 5D and 6D specify use of either the five so-called "p= ure=0Ad"=0A> basis functions or the six second order functions. Similarly f= or the f=0A> shell, 7F or 10F. Consult the manual concerning pure vs. Carte= sian=0Abasis=0A> functions.=0A> Jens >--<=0A> =0A> ----------------------= --------------------------------=0A> JENS SPANGET-LARSEN Office: = +45 4674 2710=0A> Dept. of Science (18.1) Fax: +45 4674 = 3011=0A> Roskilde University Mobile: +45 2320 6246=0A> P.O= .Box 260 E-Mail: spanget() ruc.dk=0A> DK-4000 Roskild= e, Denmark http://www.ruc.dk/~spanget=0A> ------------------------------= ------------------------=0A> =0A> =0A> =0A> Decai Yu decai-yu%a%northwester= n.edu wrote:=0A> > Sent to CCL by: "Decai Yu" [decai-yu[A]northwestern.edu]= =0A> > Dear All,=0A> >=0A> > In the Gaussian calculations, the d orbitals l= ook like XX, YY, ZZ,=0AXY,=0A> > XZ, YZ. How do I convert them into the 5 i= ndependent d orbitals (XY,=0A> > XZ,YZ,X2-Y2,=0A> > Z2)? I would appreciat= e any help on this.=0A> >=0A> > Regards,=0A> >=0A> > Decai Yu=0A=0A=0A-=3D = This is automatically added to each message by the mailing script =3D-=0ATo= recover the email address of the author of the message, please change=0Ath= e strange characters on the top line to the * sign. You can also=0Alook up = the X-Original-From: line in the mail header.=0A=0AE-mail to subscribers: C= HEMISTRY*ccl.net or use:=0A http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage=0A=0A=0A ==0A=0ASubscribe/Unsubscri= be: =0A=0A=0ABefore posti= ng, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.net/job= s =0AConferences: http://server.ccl.net/chemistry/announcements/conferences= /=0A=0A= =0A=0A=0A http:/= /www.ccl.net/spammers.txt=0A=0ARTFI: http://www.ccl.net/chemistry/aboutccl/= instructions/=0A=0A=0A Encuentra las mejores recetas en Yahoo! Cocina.= =0Ahttp://mx.mujer.yahoo.com/cocina/ --0-2134544072-1270785713=:11578 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
To the best of my knowledge, Molekel 5.x does not support visu= alization of NBO results since files such as jobname.37 or jobname.47 aren'= t recognized by the built in OpenBabel module which actually opens files in= this program. I also suggest the use of previous versions of Molekel or, i= f available, GaussView.
I don't want to be self promoting but there is a= n entry on my blog describing the process for NBO visualization with either= of the two programs.

http://joaquinbarro= so.wordpress.com/2009/09/24/nbo-visualization/

I've poste= d this link previously in symmilar messages to the CCL but the question jus= t keeps arising. I hope nobody takes it the wrong way.

Joaquin B.
 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Joaquin Barroso-Flores, Ph. D.
Faculta= tea de Chimie, Universitatea Babes-Bolyai
Cluj-Napoca, Romania

-> http://joaquinbarroso.wordpress.com


joa= quinbarroso''a''chem.ubbcluj.ro
joaquin.barroso''a''gmail.com
"Blogastronom=EDa": http://joaquinbarroso.blogspot.com
=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=


De: Decai Yu decai-yu . nort= hwestern.edu <owner-chemistry*ccl.net>
Para: "Flores, Joaquin Barroso -id= #4bi-" <joaco_barroso*yahoo.com>
Enviado: jueves, 8 de abril, 2010 12:35:31
Asunto: CCL:G: visualizing NBO using Mo= lekel


Sent to CCL by: "Decai Yu" [decai-yu#,#northwestern= .edu]
Dear All,

I am trying to visualize NBO using Molekel.
Ac= cording to a previous post,
http://www.ccl.= net/chemistry/resources/messages/2007/04/05.011-dir/index
.html
I= need to go to the menu load->nbo orb.
But I couldn't find the "load"= on the molekel 5.3.
Any suggestions?

Thanks!

Decai Yu
=


> -----Original Message-----
> From: owner-chemistry+= decai-yu=3D=3Dnorthwestern.edu() ccl.net
[mailto:owner-
> chemistry+decai-yu=3D=3Dnorthwestern.edu() ccl.net] On Behalf Of Jens
S= panget-
> Larsen spanget~!~ruc.dk
> Sent: Thursday, April 08, 2= 010 3:18 AM
> To: Yu, Decai
> Subject: CCL:G: 3d Orbtial using= Gaussian
>
>
> Sent to CCL by: Jens Spanget-Larsen [sp= anget]_[ruc.dk]
>
> Dear Decai Yu,
> the keywords 5D and= 6D specify use of either the five so-called "pure
d"
> basis func= tions or the six second order functions. Similarly for the f
> shell,= 7F or 10F. Consult the manual concerning pure vs. Cartesian
basis
&g= t; functions.
> Jens >--<
>
>  -------------= -----------------------------------------
>  JENS SPANGET-LARSE= N        Office:      +45 4674 2710
= >  Dept. of Science (18.1)    Fax:      =   +45 4674 3011
>  Roskilde University        Mobile:      +45 2320 6246
>  P.= O.Box 260                E-Mail:&n= bsp;   spanget() ruc.dk
>  DK-4000 Roskilde, Denmark = ; http://www.ru= c.dk/~spanget
>  ------------------------------------------= ------------
>
>
>
> Decai Yu decai-yu%a%northwe= stern.edu wrote:
> > Sent to CCL by: "Decai Yu" [decai-yu[A]northw= estern.edu]
> > Dear All,
> >
> > In the Gaussia= n calculations, the d orbitals look like XX, YY, ZZ,
XY,
> > XZ= , YZ. How do I convert them into the 5 independent d orbitals (XY,
> = > XZ,YZ,X2-Y2,
> >  Z2)? I would appreciate any help on th= is.
> >
> > Regards,
> >
> > Decai Yu

-=3D This is automatically added to each message by the mailing script =3D-
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= =0A
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=A1Encuentra las mejores recetas
con Yahoo! Cocina!
=0Ahttp:/= /mx.mujer.yahoo.com/cocina/ --0-2134544072-1270785713=:11578-- From owner-chemistry@ccl.net Fri Apr 9 02:50:00 2010 From: "Lars Goerigk lars.goerigk..uni-muenster.de" To: CCL Subject: CCL:G: TDDFT in gaussian 09 Message-Id: <-41627-100409022457-16322-SDvZVsytDiydtjwew10+SA/./server.ccl.net> X-Original-From: Lars Goerigk Content-Transfer-Encoding: 7bit Content-Type: Text/Plain; charset="utf-8" Date: Fri, 9 Apr 2010 08:24:46 +0200 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk|*|uni-muenster.de] Hello Mike, running TD calculations with double-hybrids works somewhat differently than e.g. with GGAs or hybrids. The reason for that is that the DFT part of the functional is treated like standard linear response TDDFT, but that for the perturbative part a CIS(D) type correction has to be carried out. For an explanation of how that works, you can have a look at the following references: Grimme and Neese, J. Chem. Phys. 127, 154116 (2007). Goerigk and Grimme, J. Phys. Chem. A 113, 767 (2009). Goerigk, Moellmann and Grimme, Phys. Chem. Chem. Phys. 11, 4611 (2009). So for running TD-B2PLYP as described in these papers is not implemented into the standard quantum chemistry packages. However, ORCA, which is available for free, can do TDA-B2PLYP calculations (Tamm-Dancoff- Approximation). Using TDA just for obtaining excitation energies is OK, though, and usually it does not differ much from the TD result. If you just run a TDDFT calculation after having specified "b2plyp" in Gaussian, this actually gives you "TD-B2LYP" excitation energies, i.e. just for the DFT part of the functional. As the amount of Fock exchange is usually responsible for the specific value of an excitation energy, TD-B2LYP is very similar to TD-BHLYP (53% vs. 50% of Fock exchange). I hope that I could help clarifiying this issue. Cheers, Lars On Thursday 08 April 2010 10:08:08 pm Mike F Falcetta mffalcetta-x-gcc.edu wrote: > Sent to CCL by: "Mike F Falcetta" [mffalcetta * gcc.edu] > I am running some trial TDDFT calculations with gaussian 09 using the > b2plyp and wB97xD functionals. My question is which parts of these > functionals actually affect the excitation energies. My guess is that the > long-range correction for the exchange does affect them but the dispersion > correction in the wb97xD and and perturbative correlation corrections in > b2bplyp do not. > > IF anyone can either confirm or correct my assumption and/or point me to a > further discussion on the matter I woudl greatly appreciate it. > > Thanks in advance > > Mike> From owner-chemistry@ccl.net Fri Apr 9 03:56:01 2010 From: "Zork Zou zorkzou,gmail.com" To: CCL Subject: CCL: visualizing NBO using Molekel Message-Id: <-41628-100409004129-31089-UGt1podhaaXxBSBoNzkyUQ===server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=00032555748a3d170f0483c59b28 Date: Thu, 8 Apr 2010 22:44:03 -0500 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou-,-gmail.com] --00032555748a3d170f0483c59b28 Content-Type: text/plain; charset=ISO-8859-1 Hi Decai, Only 4.3 version of Molekel can plot NBO. Plese use my NBO2Molden program, and then plot NBO using Molden or GabEdit. http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C392068e53NOu-7358-1231+00.htm Wenli --00032555748a3d170f0483c59b28 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Decai,
=A0
Only=A04.3 version of Molekel can plot NBO.
=A0
Plese use my NBO2Molden program, and then plot NBO using Molden or Gab= Edit.
=A0
=A0
Wenli
--00032555748a3d170f0483c59b28-- From owner-chemistry@ccl.net Fri Apr 9 06:14:00 2010 From: "John McKelvey jmmckel:gmail.com" To: CCL Subject: CCL:G: TDDFT in gaussian 09 Message-Id: <-41629-100408204407-17373-+tLB6npfCFBu6HnQsWZaPw.:.server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 8 Apr 2010 20:43:58 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel[a]gmail.com] Mike, The MP2 corrections based on the DFT eigenvalues and vectors in B2PLYP _do_ have an effect on TD-B2PLYP results. This correction is based on Head-Gordon's MP2 perturbative corrections for HF-CIS. I have run about 100 cases using TD-B2PLYP. John McKelvey On Thu, Apr 8, 2010 at 4:08 PM, Mike F Falcetta mffalcetta-x-gcc.edu wrote: > > Sent to CCL by: "Mike F Falcetta" [mffalcetta * gcc.edu] > I am running some trial TDDFT calculations with gaussian 09 using the b2p= lyp and wB97xD functionals. =A0My question is which parts of these function= als actually affect the excitation energies. =A0My guess is that the long-r= ange correction for the exchange does affect them but the dispersion correc= tion in the wb97xD and and perturbative correlation corrections in b2bplyp = do not. > > IF anyone can either confirm or correct my assumption and/or point me to = a further discussion on the matter I woudl greatly appreciate it. > > Thanks in advance > > Mike > > > > -=3D This is automatically added to each message by the mailing script = =3D-> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> =A0 =A0 =A0http://www.ccl.net/spammers.txt> > > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel*gmail.com From owner-chemistry@ccl.net Fri Apr 9 08:38:00 2010 From: "Babak Khalili khalili.babak{}gmail.com" To: CCL Subject: CCL: Call for paper: 1st International Conference on Computation for Science and Technology (ICCST-I) Chiang Mai, Thailand, 4-6 August 2010 Message-Id: <-41630-100408181812-13970-EEHYao/OGjctcXuO9i3fkQ|a|server.ccl.net> X-Original-From: Babak Khalili Content-Type: text/plain; charset=UTF-8 Date: Thu, 8 Apr 2010 14:09:45 -0700 MIME-Version: 1.0 Sent to CCL by: Babak Khalili [khalili.babak:gmail.com] Dear CCL subscribers, The 1st International Conference on Computation for Science and Technology (ICCST-I) is an international conference dedicated to promoting advances in Computational Methods for Science and Engineering. Building on the previous successful meetings, this Conference program aims to further foster and stimulate international scientific exchange and collaboration. Computational method has been applied in sciences, engineering and other related disciplines, such as computational chemistry, computational physics, computational biology, computational mathematics, computational mechanics for solids and structures, computational fluid dynamics, computational heat transfer, computational inverse problem, computational meso/micro/nano mechanics, computational penetration mechanics, molecular and quantum methods, information technology, etc. By computational method, many monumental breakthrough have been achieved in science and engineering for promoting better live. To facilitate researchers in Asia-Pacific to disseminate their recent findings in computation and its application in science and technology, Bandung Institute of Technology (Indonesia), Chiang Mai University (Thailand) and Islamic Azad University (IAU), Khorasgan, Iran will co-organize an The 1st International Conference on Computation for Science and Technology which will be held in Chiang Mai, Thailand on 4-6 August 2010. The scientific program will include plenary and invited lectures to highlight some of the major developments in Computational Methods for Science and Engineering. International Proceedings with Peer Review will be published and the selected article will be published in Chiang Mai Journal of Science. For more information please visit the http://www.iccst2010.fa.itb.ac.id/ or contact to khalili.babak,gmail.com -- Babak Khalili Hadad, PhD., Biological Sciences research director, Dept. of Biological Sciences, School of Sciences, IAU- Roudehen Branch Fax:+982177295628 Cell:+989123177387 E-mails: khalili.babak,gmail.com From owner-chemistry@ccl.net Fri Apr 9 09:12:01 2010 From: "Ba Tai Truong Truong.BaTai#chem.kuleuven.be" To: CCL Subject: CCL:G: How to determine electronic state SGG(+) or SGG(-) Message-Id: <-41631-100409065352-30480-Gv0dSkACF+VUjYZbmvNKmA**server.ccl.net> X-Original-From: Ba Tai Truong Content-Language: en-US Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Fri, 9 Apr 2010 12:16:59 +0200 MIME-Version: 1.0 Sent to CCL by: Ba Tai Truong [Truong.BaTai_._chem.kuleuven.be] Dear CCL members I have problem in indicating what is SGG(+) or SGG(-) electronic state of l= inear molecular. I understand what they are, but I don not know exactly ho= w to indicate them from output file of gaussian. In output file, they only = give us it is SGG or SGU. How can we know if they are (+) or (-). I would thank too much for your help.=20 best regards Truong Ba Tai Division of Quantum Chemistry Department of Chemistry Katholike Universiteit Leuven 200F Celestijnenlaans Leuven 3000 Belgium ________________________________________ > From: owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be- -ccl.net [owner-che= mistry+truong.batai=3D=3Dchem.kuleuven.be- -ccl.net] On Behalf Of Zork Zou zo= rkzou,gmail.com [owner-chemistry- -ccl.net] Sent: Friday, April 09, 2010 5:44 AM To: Ba Tai Truong Subject: CCL: visualizing NBO using Molekel Hi Decai, Only 4.3 version of Molekel can plot NBO. Plese use my NBO2Molden program, and then plot NBO using Molden or GabEdit. http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C392068e5= 3NOu-7358-1231+00.htm Wenli From owner-chemistry@ccl.net Fri Apr 9 10:10:01 2010 From: "Igor Filippov Contr igorf-#-helix.nih.gov" To: CCL Subject: CCL: large validation set for chemical OCR software Message-Id: <-41632-100408175448-29246-9rDjRORZGea7S+n2+5oVKg\a/server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 08 Apr 2010 17:51:15 -0400 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf[*]helix.nih.gov] Dear Colleagues, We would like to announce immediate availability of a large set of molecular structure images plus associated MOL files, put together in the context of development, testing and validation of chemical optical structure recognition software. It is based on US Patent Office Complex Work Units and can be used, e.g., for testing of software such as OSRA, ChemReader, CLiDE, and ChemOCR. It comprises 5735 images and ground-truth MOL files, which makes it the largest such validation set available to the public to the best of our knowledge. It is available for download at: http://cactus.nci.nih.gov/osra http://osra.sourceforge.net/ We would like to thank Dr. Steve Boyer and Dr. John Kinney for collaboration in developing the validation set. Sincerely, Igor Filippov and Marc Nicklaus From owner-chemistry@ccl.net Fri Apr 9 11:34:00 2010 From: "Zork Zou zorkzou*o*gmail.com" To: CCL Subject: CCL:G: How to determine electronic state SGG(+) or SGG(-) Message-Id: <-41633-100409112821-32314-6sf86EDJXnJ6JI0ARq/now%x%server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=0016e6db2c1a5b62fa0483cf716f Date: Fri, 9 Apr 2010 10:28:09 -0500 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou!^!gmail.com] --0016e6db2c1a5b62fa0483cf716f Content-Type: text/plain; charset=ISO-8859-1 Print MOs using pop=full and see the MO coefficients. Usually, most of SGG MOs are SGG(+). But if you can find a SGG MO which is orthogonal to the known SGG(+), it must be SGG(-). On Fri, Apr 9, 2010 at 5:16 AM, Ba Tai Truong Truong.BaTai#chem.kuleuven.be wrote: > > Sent to CCL by: Ba Tai Truong [Truong.BaTai_._chem.kuleuven.be] > Dear CCL members > > I have problem in indicating what is SGG(+) or SGG(-) electronic state of > linear molecular. I understand what they are, but I don not know exactly > how to indicate them from output file of gaussian. In output file, they only > give us it is SGG or SGU. How can we know if they are (+) or (-). > > I would thank too much for your help. > > best regards > > Truong Ba Tai > Division of Quantum Chemistry > Department of Chemistry > Katholike Universiteit Leuven > 200F Celestijnenlaans > Leuven 3000 > Belgium > ________________________________________ > > From: owner-chemistry+truong.batai==chem.kuleuven.be!A!ccl.net[owner-chemistry+truong.batai== > chem.kuleuven.be!A!ccl.net] On Behalf Of Zork Zou zorkzou,gmail.com[owner-chemistry!A! > ccl.net] > Sent: Friday, April 09, 2010 5:44 AM > To: Ba Tai Truong > Subject: CCL: visualizing NBO using Molekel > > Hi Decai, > > Only 4.3 version of Molekel can plot NBO. > > Plese use my NBO2Molden program, and then plot NBO using Molden or GabEdit. > > > http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C392068e53NOu-7358-1231+00.htm > > Wenli > > > > - This is automatically added to each message by the mailing script -> > > --0016e6db2c1a5b62fa0483cf716f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Print MOs using pop=3Dfull and see the MO coefficients. Usually, most of SG= G MOs are SGG(+). But if you can find a SGG MO which is orthogonal to the k= nown SGG(+), it must be SGG(-).

On Fri, A= pr 9, 2010 at 5:16 AM, Ba Tai Truong Truong.BaTai#chem.kuleuven.be <owner-chemistry/./ccl.net> wrote:

Sent to CCL by: Ba Tai Truong [Truong.BaTai_._chem.kuleuven.be]
Dear CCL members

I have problem in indicating what is SGG(+) or SGG(-) electronic state of l= inear =A0molecular. I understand what they are, but I don not know exactly = how to indicate them from output file of gaussian. In output file, they onl= y give us it is SGG or SGU. How can we know if they are (+) or (-).

I would thank too much for your help.

best regards

Truong Ba Tai
Division of Quantum Chemistry
Department of Chemistry
Katholike Universiteit Leuven
200F Celestijnenlaans
Leuven 3000
Belgium
________________________________________
> From: owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be!A!ccl.net [owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be!A!ccl.net] On Behalf Of Zork Zou zo= rkzou,gmail.com [owner-c= hemistry!A!ccl.net]
Sent: Friday, April 09, 2010 5:44 AM
To: Ba Tai Truong
Subject: CCL: visualizing NBO using Molekel

Hi Decai,

Only 4.3 version of Molekel can plot NBO.

Plese use my NBO2Molden program, and then plot NBO using Molden or GabEdit.=

http://classic.chem.msu= .su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C392068e53NOu-7358-1231+00.htm

Wenli



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--0016e6db2c1a5b62fa0483cf716f-- From owner-chemistry@ccl.net Fri Apr 9 12:33:01 2010 From: "Decai Yu decai-yu : northwestern.edu" To: CCL Subject: CCL: visualizing NBO using Molekel Message-Id: <-41634-100409105001-6934-Rr4o5aWi4ZjsqLT0dVNTgw]|[server.ccl.net> X-Original-From: "Decai Yu" Content-Type: multipart/alternative; boundary="----=_NextPart_000_000C_01CAD7C9.FF0D23D0" Date: Fri, 9 Apr 2010 09:49:50 -0500 MIME-Version: 1.0 Sent to CCL by: "Decai Yu" [decai-yu#%#northwestern.edu] This is a multi-part message in MIME format. ------=_NextPart_000_000C_01CAD7C9.FF0D23D0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Weili, Thanks a lot! One question though. When I compile your code using gfortran, I got the following warning! Do you know how to fix it? Decai common/MOORB/ititle,iab,iocc,occ(2,maxexp) 1 Warning: COMMON 'moorb' at (1) requires 4 bytes of padding at start In file nbo2molden.f:207 common/MOORB/ititle,iab,iocc,occ(2,maxexp) 1 Warning: COMMON 'moorb' at (1) requires 4 bytes of padding at start -----Original Message----- > From: owner-chemistry+decai-yu==northwestern.edu * ccl.net [mailto:owner-chemistry+decai-yu==northwestern.edu * ccl.net] On Behalf Of Zork Zou zorkzou,gmail.com Sent: Thursday, April 08, 2010 10:44 PM To: Yu, Decai Subject: CCL: visualizing NBO using Molekel Hi Decai, Only 4.3 version of Molekel can plot NBO. Plese use my NBO2Molden program, and then plot NBO using Molden or GabEdit. http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C39206 8e53NOu-7358-1231+00.htm Wenli ------=_NextPart_000_000C_01CAD7C9.FF0D23D0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

 

Weili,<= /font>

 <= /font>

Thanks a = lot!

One question = though.

When I compile = your code using gfortran, I got the following = warning!

Do you know = how to fix it?

 <= /font>

Decai

      common/MOORB/ititle,iab,iocc,occ(2,maxexp)       &nbs= p;            = ;   

       &nbs= p;          = 1

Warning: COMMON 'moorb' at (1) requires 4 bytes of padding at start

 In = file nbo2molden.f:207

 

      common/MOORB/ititle,iab,iocc,occ(2,maxexp)       &nbs= p;            = ;   

       &nbs= p;          = 1

Warning: COMMON 'moorb' at (1) requires 4 bytes of padding at start

 <= /font>

 <= /font>

-----Original Message-----
From: owner-chemistry+decai-yu=3D=3Dnorthwestern.edu * ccl.net [mailto:owner-chemistry+decai-yu=3D=3Dnorthwestern.edu * ccl.net] On Behalf Of Zork Zou zorkzou,gmail.com
Sent: Thursday, April 08, = 2010 10:44 PM
To: Yu, Decai =
Subject: CCL: visualizing = NBO using Molekel

 

Hi Decai,

 

Only 4.3 version of Molekel can plot = NBO.

 

Plese use my NBO2Molden program, and then plot NBO using Molden = or GabEdit.

 

 

Wenli

------=_NextPart_000_000C_01CAD7C9.FF0D23D0-- From owner-chemistry@ccl.net Fri Apr 9 21:31:01 2010 From: "jacqueline cawthray jcawth01(!)gmail.com" To: CCL Subject: CCL: Mol. mechanics or DFT Message-Id: <-41635-100409172709-11580-IyQ5G8YICWJHSAT//cVxTw_-_server.ccl.net> X-Original-From: "jacqueline cawthray" Date: Fri, 9 Apr 2010 17:27:08 -0400 Sent to CCL by: "jacqueline cawthray" [jcawth01|*|gmail.com] I want to compare structures for a number of biologically relevant transition metal complexes (< 100 atoms) and determine the factors governing the stability such as steric strain (thermodynamic stability data is known). A collegue keeps recommending molecular mechanics for this but given we have the resources to carry out calculations at HF or dft level, is this the best approach? Thanks in advance.