From owner-chemistry@ccl.net Mon Jul 3 06:10:00 2006 From: "Orlin Blajiev blajiev!^!vub.ac.be" To: CCL Subject: CCL: PC Gamess 7.0 AIMPACK Message-Id: <-32065-060703050400-2865-/Qz+Uktv3h07QkbiwYlZ3g^server.ccl.net> X-Original-From: Orlin Blajiev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 03 Jul 2006 11:02:51 +0200 MIME-Version: 1.0 Sent to CCL by: Orlin Blajiev [blajiev _ vub.ac.be] Hi, I will appreciate if somebody let's me know where is the information printed when the AIMPACK keyword is used. Best regards, Orlin -- Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://www.vub.ac.be/META/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 From owner-chemistry@ccl.net Mon Jul 3 09:35:01 2006 From: "Fatima-Zohra Trodi fz_trodi::yahoo.fr" To: CCL Subject: CCL: problem with occupations keyword Message-Id: <-32066-060703091527-25136-r29z7PlrtwxPEeUMkEBCJA++server.ccl.net> X-Original-From: Fatima-Zohra Trodi Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1491008426-1151932515=:30913" Date: Mon, 3 Jul 2006 15:15:15 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: Fatima-Zohra Trodi [fz_trodi###yahoo.fr] --0-1491008426-1151932515=:30913 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello, I try to do an optimisation on a cluster with ADF program. I have used the occupations keyword, but the calcul turned off and gived me the following message error . Two many occupations numbers Not all scratch were closed Can somone tell me what’s wrong ? thanks --------------------------------- Yahoo! Mail réinvente le mail ! Découvrez le nouveau Yahoo! Mail et son interface révolutionnaire. --0-1491008426-1151932515=:30913 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
 
Hello,
I try to do  an optimisation on a cluster with ADF program. I have used the occupations keyword, but the calcul turned off and gived me the following message error .
Two many occupations numbers
Not all scratch were closed
Can somone tell me what’s wrong ?
thanks

Yahoo! Mail réinvente le mail ! Découvrez le nouveau Yahoo! Mail et son interface révolutionnaire. --0-1491008426-1151932515=:30913-- From owner-chemistry@ccl.net Mon Jul 3 10:12:00 2006 From: "Christopher Cramer cramer===chem.umn.edu" To: CCL Subject: CCL:G: Gaussian's basis count Message-Id: <-32067-060702202633-2535-snU6ELEK669uhUAxnSVTrg,server.ccl.net> X-Original-From: Christopher Cramer Content-Type: multipart/alternative; boundary=Apple-Mail-2--369708682 Date: Sun, 2 Jul 2006 18:41:06 -0500 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Christopher Cramer [cramer+*+chem.umn.edu] --Apple-Mail-2--369708682 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed When 6-31G(d) is specified directly as a basis set, Gaussian uses 6 d polarization functions on heavy atoms, which is how the basis was originally defined by Pople. When the gen keyword is specified, only 5 d polarization functions are used on heavy atoms, irrespective of the basis in question (i.e., even for 6-31G(d)). You can override this by specifying the keyword "6D" in addition to gen. A little feature that definitely should be borne in mind when comparing gen calculations to explicit ones... Cheers, Chris On Jul 2, 2006, at 4:49 PM, K.Radacki K.Radacki_+_mail.uni- wuerzburg.de wrote: > Sent to CCL by: "K.Radacki" [K.Radacki .. mail.uni-wuerzburg.de] > Dear CCLer, > I just wonder if somebody could explain me why g03 gives different > basis > function count when I define them via > B3LYP/GEN and at the end of file: > C 0 0 > 6-31G(d,p) > **** > B 0 0 > 6-31G(d,p) > **** > Si 0 0 > 6-31G(d,p) > **** > H 0 0 > 6-31G(d,p) > **** > > or via B3LYP/6-31G(D,P). > > In first case I've got for C9H27BSi4 as expected 347 (14*10+18*4 > +5*27) > in 2nd one 361. > > # grep "Stoichiometry" BS*.log* > # BSiA3.log: Stoichiometry C9H27BSi4 > # BSiA3.log_1: Stoichiometry C9H27BSi4 > > # grep "basis functions," BS*.log* > # BSiA3.log: 347 basis functions, 677 primitive gaussians, 361 > cartesian basis functions > # BSiA3.log_1: 361 basis functions, 677 primitive gaussians, 361 > cartesian basis functions > > thanks in advance > > kris > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 Mobile: (952) 297-2575 cramer[*]pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition") --Apple-Mail-2--369708682 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 When 6-31G(d) is specified = directly as a basis set, Gaussian uses 6 d polarization functions on = heavy atoms, which is how the basis was originally defined by = Pople.

When the gen = keyword is specified, only 5 d polarization functions are used on heavy = atoms, irrespective of the basis in question (i.e., even for 6-31G(d)). = You can override this by specifying the keyword "6D" in addition to = gen.

A little = feature that definitely should be borne in mind when comparing gen = calculations to explicit ones...

Cheers,

Chris

On Jul 2, 2006, at 4:49 PM, K.Radacki K.Radacki_+_mail.uni-wuerzburg.de = wrote:

Sent to CCL by: "K.Radacki" = [K.Radacki .. mail.uni-wuerzburg.de]
Dear = CCLer,
I just wonder if somebody could = explain me why g03 gives different basis=A0
function = count when I define them via
B3LYP/GEN and = at the end of file:
C =A0 0=A0 0
6-31G(d,p)
B =A0 0=A0 0
6-31G(d,p)
Si=A0 0=A0 0
6-31G(d,p)
H =A0 0=A0 0
6-31G(d,p)

or via B3LYP/6-31G(D,P).

In first = case I've got for C9H27BSi4 as expected 347=A0 (14*10+18*4+5*27)
in 2nd one 361.

# grep "Stoichiometry" = BS*.log*
# BSiA3.log: Stoichiometry=A0 =A0 C9H27BSi4
# BSiA3.log_1: Stoichiometry=A0 =A0 C9H27BSi4

# grep = "basis functions," BS*.log*
# BSiA3.log: = =A0 347 basis functions, = =A0 677 primitive = gaussians, =A0 361=A0
# = BSiA3.log_1: =A0 361 basis = functions, =A0 677 = primitive gaussians, =A0 = 361=A0
cartesian basis functions

thanks = in advance

kris



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--


Christopher J. Cramer

University of Minnesota

Department of Chemistry

207 Pleasant St. = SE

Minneapolis, MN 55455-0431

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

=

Phone:=A0 (612) 624-0859 || FAX:=A0 (612) 626-2006

Mobile: (952) = 297-2575

cramer[*]pollux.chem.umn.edu<= /FONT>

http://pollux.chem.umn.edu/~cr= amer

(website = includes information about the textbook "Essentials

=A0 =A0 of Computational = Chemistry:=A0 Theories and = Models, 2nd Edition")


=

= --Apple-Mail-2--369708682-- From owner-chemistry@ccl.net Mon Jul 3 10:50:02 2006 From: "Michael Schmuker michael.schmuker*chemie.uni-frankfurt.de" To: CCL Subject: CCL: which program was used to generate the images? Message-Id: <-32068-060703090321-22485-LHHyMzkRl6ckxkvuLVGRLA- -server.ccl.net> X-Original-From: Michael Schmuker Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format="flowed" Date: Mon, 03 Jul 2006 14:12:36 +0200 MIME-Version: 1.0 Sent to CCL by: Michael Schmuker [michael.schmuker- -chemie.uni-frankfurt.de] Hi david, > Does anyone on this list recognize the program that > was used to generate the images in this work? Looks very much like PyMol to me (http://pymol.sourceforge.net/). BTW, the link unfortunately got line-wrapped. Maybe this one works: http://home.student.uu.se/peha7971/xjobb/report-Peter%20Hanspers.pdf HTH, Michael From owner-chemistry@ccl.net Mon Jul 3 11:25:00 2006 From: "Abrash, Samuel sabrash,,richmond.edu" To: CCL Subject: CCL:G: Re :CCL:G: SCF convergence Message-Id: <-32069-060703050400-1234-4bq8sMYZpU6nG36WVJ1dqw###server.ccl.net> X-Original-From: "Abrash, Samuel" Content-Type: multipart/mixed; boundary="----_=_NextPart_001_01C69B90.69107CB6" MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash-*-richmond.edu] This is a multi-part message in MIME format. ------_=_NextPart_001_01C69B90.69107CB6 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable The results are comparable. =20 Another approach to try if you have SCF convergence problems is to try = Stable=3DOpt, and then use the resulting wavefunction as the input for = an optimization job, ie =20 UMP2/aug-cc-pVDZ Stable=3DOpt SCF=3DQC =20 comments =20 multiplicity and charge geometry blank line --link1-- UMP2/aug-cc-pVDZ Opt guess=3Dread geom=3Dallcheck SCF=3DQC =20 This can fix the convergence problem. If it doesn't work there are all = sorts of other tricks. =20 Best, Sam ________________________________ From: rajesh_chinagandham..rediffmail.com = [mailto:owner-chemistry() ccl.net] Sent: Thu 6/29/2006 10:48 AM To: Abrash, Samuel Subject: CCL:G: Re :CCL:G: SCF convergence Sent to CCL by: rajesh_chinagandham||rediffmail.com --=3D_8e1139a34091c6fdf4c6cc71a72a1674 Content-Type: text/plain; charset=3D"ISO-8859-1" Content-Transfer-Encoding: 7bit hi..1)thanx odon. Sry.. I use G03. I exactly did the same thing (used = the keyword scf=3Dqc) and certainly things were better. but i was not = sure if it is ok to compare the results if some calculations(for some = spin states) r done with QC and some with the default method. = please make a comment on this too..thanx,rajesh \"CCL Subscribers\" = wroteSent to CCL by: =3D?iso-8859-15?q?=3DD6d=3DF6n_Farkas?=3D = [farkas(_)chem.elte.hu]Hi Rajesh,You did not specifiy the program. In = Gaussian 03 you can use SCF=3DXQC, which means if SCF does not converge = on the regular way it will try quadratic convergence, which is more = costly but has better convergence.Good luck!=D6d=F6nOn Thursday 29 June = 2006 07:27, rajesh c rajesh_chinagandham*rediffmail.com wrote:> Sent = to CCL by: \"rajesh c\" [rajesh_chinagandham..rediffmail.com]> hi = Users,> greetings> When I try to carry to carry out calculations = on some transition metal> complexes with different spin states.. I = face SCF convergence pr! oblem for> certain spin states. Can some one please let throw some = light how i should> be able to tackle this problem.. thanx in = advance> rajesh-- Odon FarkasAssociate ProfessorLaboratory of = Chemical InformaticsInstitute of ChemistryE=F6tv=F6s Lor=E1nd = University, Budapest1/A P=E1zm=E1ny P=E9ter s=E9t=E1nyH-1117 Budapest, = Hungaryhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/= cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlS= earch Messages: http://www.ccl.net/htdig (login: c cl, Password: = search)http://www.ccl.net/spammers.txt--=3D_8e1139a34091c6fdf4c6cc71a72a1= 674 Content-Type: text/html; charset=3D"ISO-8859-1" Content-Transfer-Encoding: quoted-printable hi..
1)thanx odon. Sry.. I use G03.
I exactly did the same = thing=3D (used the keyword scf=3D3Dqc) and certainly things were better. but i = was no=3D t sure if it is ok to compare the results if some calculations(for some = spi=3D n states) r done with QC and some with the default method.
=3D please make a comment on this too..
thanx,
rajesh 

"CCL Subscribers" wrote
Sent to CCL by: = =3D3D?iso-8859-15?q?=3D3DD6d=3D3DF=3D 6n_Farkas?=3D3D [farkas(_)chem.elte.hu]
Hi Rajesh,

You = did no=3D t specifiy the program. In Gaussian 03 you can use SCF=3D3DXQC, which =
m=3D eans if SCF does not converge on the regular way it will try quadratic =
convergence, which is more costly but has better convergence.

=3D Good luck!

=3DD6d=3DF6n

On Thursday 29 June 2006 = 07:27, r=3D ajesh c rajesh_chinagandham*rediffmail.com
wrote:
> Sent = to C=3D CL by: "rajesh c" [rajesh_chinagandham..rediffmail.com]
> hi = Users,=3D
> greetings
> When I try to carry to carry out = calculation=3D s on some transition metal
> complexes with different spin = states..=3D I face SCF convergence problem for
> certain spin states. Can = some=3D one please let throw some light how i should
> be able to = tackle t=3D his problem.. thanx in advance
> rajesh--
Odon Farkas
As=3D sociate Professor
Laboratory of Chemical Informatics
Institute = of=3D Chemistry
E=3DF6tv=3DF6s Lor=3DE1nd University, Budapest
1/A = P=3DE1zm=3DE1=3D ny P=3DE9ter s=3DE9t=3DE1ny
H-1117 Budapest, Hungary



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--=3D_8e1139a34091c6fdf4c6cc71a72a1674-- -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlSearch Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt------_=_NextPart_001_01C69B90.69107CB6-- From owner-chemistry@ccl.net Mon Jul 3 16:40:00 2006 From: "Alex A. Granovsky gran|,|classic.chem.msu.su" To: CCL Subject: CCL: PC Gamess 7.0 AIMPACK Message-Id: <-32070-060703160718-22852-XnHnDmaKnB/kXR+85E3e3w]![server.ccl.net> X-Original-From: "Alex A. Granovsky" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="koi8-r" Date: Mon, 3 Jul 2006 22:37:19 +0400 MIME-Version: 1.0 Sent to CCL by: "Alex A. Granovsky" [gran^classic.chem.msu.su] Hi Orlin, it can be found in the punch file. Regards, Alex Granovsky ----- Original Message ----- > From: "Orlin Blajiev blajiev!^!vub.ac.be" To: "Granovsky, Alex, A. " Sent: Monday, July 03, 2006 3:00 PM Subject: CCL: PC Gamess 7.0 AIMPACK > Sent to CCL by: Orlin Blajiev [blajiev _ vub.ac.be] > Hi, > > I will appreciate if somebody let's me know where is the information > printed when the AIMPACK keyword is used. > > Best regards, > > Orlin > > -- > Orlin Blajiev > Department of Metallurgy, Electrochemistry and Materials Science > Faculty of Applied Science > Vrije Universiteit Brussel > Pleinlaan 2, B-1050 Brussels > Belgium > > http://www.vub.ac.be/META/ > > tel.: 32-(0)2-6293538 > fax : 32-(0)2-6293200> > > > From owner-chemistry@ccl.net Mon Jul 3 21:16:01 2006 From: "Dr. Seth Olsen s.olsen1]![uq.edu.au" To: CCL Subject: CCL: RI-CC programs Message-Id: <-32071-060701203551-1485-jrCl9C53LzcYN7C5MMvWgg-#-server.ccl.net> X-Original-From: "Dr. Seth Olsen" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 02 Jul 2006 09:57:40 +1000 MIME-Version: 1.0 Sent to CCL by: "Dr. Seth Olsen" [s.olsen1]-[uq.edu.au] Hi Dmitry, Turbomole will do this in the context of RI-CC2 for ground and excited states. Cheers, Seth Dmitry Olefir oxyran . mail.ru wrote: >Sent to CCL by: "Dmitry Olefir" [oxyran-x-mail.ru] > Dear CCL members, > > I would like to know if there is any computational software that >will allow me to compute energy/gradient using coupled-cluster theory >within RI or R12 approximations (and also DF-LCCSD, FCCD methods...). >I heard, whether such computations are possible in program RICC. Does >anyone know something about this program and how it may be obtained? > > Thankful in advance, > > > Dmitry.> > > > > -- ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms Dr Seth Olsen, PhD Postdoctoral Fellow, Biomolecular Modeling Group Centre for Computational Molecular Science Chemistry Building, The University of Queensland Qld 4072, Brisbane, Australia tel (617) 33653732 fax (617) 33654623 email: s.olsen1---uq.edu.au Web: www.ccms.uq.edu.au ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland