From owner-chemistry@ccl.net Mon Apr 20 07:53:00 2015 From: "may abdelghani may01dz ~ yahoo.fr" To: CCL Subject: CCL:G: Re : CCL:G: Wavefunction file for GAMESS Message-Id: <-51281-150420063145-4088-3Mhg4NOI6BRG68W6N8CBmg#%#server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Mon, 20 Apr 2015 11:31:38 +0100 MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz(!)yahoo.fr] Hi, in GAMESS: In GAMESS, add AIMPAC=.TRUE. in $contrl section. After the task is finished, the generated .dat file in C:\WinGAMESS\scratch environment variable will contain wavefunction information with the same format as .wfn file, extract ( or Copy all information between the phrase « TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM, and END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM » and then paste it into a text file) and save them to a new file with “.wfn” prefix. -------------------------------------------- En date de : Dim 19.4.15, Víctor Luaña Cabal victor_._fluor.quimica.uniovi.es a écrit : Objet: CCL:G: Wavefunction file for GAMESS À: "Abdelghani, May " Date: Dimanche 19 avril 2015, 10h43 On Sun, Apr 19, 2015 at 09:54:13AM +0530, Kaushik Hatua kaushikhatua[]yahoo.in wrote: > G09 has straight forward keyword for generation .wfn file. > Can anybody know similar keyword for GAMESS > or FIREFLY Kaushik, 1) I had never heard from firefly (or I don't remember it) 2) Obtaining and studying the wfn is the speciality of my    research group. Let me provide examples for gamess and gaussian. 3) Other freeware code for academic purposes: orca 4) Let me attach some extract scripts I have written to examine the    long outputs of gaussian or gamess and provide a short table of    the most interesting properties. Notice that programmers may introduce    small changes from version to version and my extractors must be    adapted to your version (and I don't have time to help, before august) Best regards,             Dr. Víctor Luaña #################### gaussian ########################################## $RunGauss %NoSave %Chk=c5h4.chk %NProc=1 #P b3lyp/6-31G(d,p) density=current opt=tight IOP(6/7=3) output=wfn scf=tight gfinput C5H4 spiropentadiene 0 1 C C  1 dCC1 C  2 dCC2   1 aCCC3 C  1 dCC1   3 aCCC2   2 bCCC1 C  4 dCC2   1 aCCC3   3 bCCC2 H  2 dCH    1 aHCC    3 bHCCC H  3 dCH    1 aHCC    2 bHCCC H  4 dCH    1 aHCC    5 bHCCC H  5 dCH    1 aHCC    4 bHCCC dCC1  =   2.320 dCC2  =   2.186 dCH   =   1.475 aCCC2 = 143.73 aCCC3 =  63.89 aHCC  = 149.16 bCCC1 = 131.93 bCCC2 = 131.93 bHCCC = 180.00 c5h4.wfn ######################################################################## ################## gamess ############################################## H2O2 !$contrl runtyp=optimize exetyp=run coord=zmt aimpac=.true. $end $contrl exetyp=run coord=zmt aimpac=.true. $end !$contrl exetyp=check coord=zmt aimpac=.true. $end $data     Molecula de H2O2. Geometria experimental.     cn  2     O     O   1 rOO     H   1 rOH   2 alfa     H   2 rOH   1 alfa   3 beta 0     rOO=1.452     rOH=0.965     alfa=100.0     beta=119.1 $end $BASIS GBASIS=N311 NGAUSS=6 diffsp=.true. ndfunc=2 $END ######################################################################## From owner-chemistry@ccl.net Mon Apr 20 08:28:00 2015 From: "Paul Jerabek---mathematik.uni-marburg.de" To: CCL Subject: CCL: 'Hands-on' Workshop: "Bonding Analysis with Quantum Chemical Methods (EDA, EDA-NOCV)" (Marburg, May 18-22, 2015) Message-Id: <-51282-150420071608-9949-ADwn8SxaKp8k1NU3F9W5Pw%server.ccl.net> X-Original-From: Paul Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Mon, 20 Apr 2015 13:16:05 +0200 MIME-Version: 1.0 Sent to CCL by: Paul [Jerabek(a)mathematik.uni-marburg.de] Dear all, An international joint workshop together with guests from Denton (USA) will take place between May 18-22, 2015 at the chemistry department in Marburg, Germany. It is organized by the three theoretical chemistry workgroups (Frenking, Tonner, Berger) of Marburg. The main theme of this event will be "different perspectives on bonding analysis with quantum chemical methods". Students, PhD students, staff, professors and post-docs of all institutions are very welcome to join this event and to learn about this area of Theoretical Chemistry. During the mornings, there will be lectures - given by international speakers - which introduce the different concepts and methods of bonding analysis. A graduate-level background in quantum mechanics is sufficient in order to be able to follow the talks thematically. Additionally, hands-on sessions will take place in the afternoons, during which bonding analysis methods can be tried out in practice with the quantum chemical program package ADF. You do not need to have experiences with the ADF program package, as the sessions are very introductory. You will learn everything you need to know during the tutorials. A solid knowledge in the use of computers is undoubtedly of help, though. The participation in this workshop is free of charge and open for everyone. You are kindly asked to register via this website. https://www.uni-marburg.de/fb15/ag-frenking/workshop_bonding_analysis Best regards, Paul Jerabek -- Dr. Paul Jerabek Fachbereich Chemie, AK Berger, Theoretische Chemie Philipps-Universität Marburg Hans-Meerwein-Strasse D-35032 Marburg Germany Phone: +49-(0)6421-28-27001 From owner-chemistry@ccl.net Mon Apr 20 09:20:01 2015 From: "Jim Kress jimkress35^-^gmail.com" To: CCL Subject: CCL: Wavefunction file for GAMESS Message-Id: <-51283-150420090418-20576-PQFb5la+pQw498Z44gXhmg__server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_00A6_01D07B48.F5CED8E0" Date: Mon, 20 Apr 2015 09:04:07 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35]~[gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_00A6_01D07B48.F5CED8E0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit For Firefly v8 the AIMPAC variable was changed to be integer, rather than logical. Instead of AIMPAC=.t. one should now use AIMPAC=1 In addition, it is possible to set AIMPAC=2, this will change printout for UHF wavefunctions to print separate data for alpha and beta orbitals rather than unified data for UFH natural orbitals. Jim > From: owner-chemistry+jimkress35==gmail.com.:.ccl.net [mailto:owner-chemistry+jimkress35==gmail.com.:.ccl.net] On Behalf Of James Buchwald buchwj###rpi.edu Sent: Sunday, April 19, 2015 5:58 PM To: Kress, Jim Subject: CCL: Wavefunction file for GAMESS Yes, the keyword is still there. Including AIMPAC=.TRUE. in your $CONTRL section will tell GAMESS to punch a WFN file. Best, James On 4/19/2015 4:33 PM, Cina Foroutan-Nejad canyslopus-*-yahoo.co.uk wrote: Years ago I was working with GAMESS it had a keyword for making wfn files. It was simply Bader. But honestly I haven't worked with GAMESS for years. I hope it's still there. Good luck, Cina Sent from Yahoo Mail on Android _____ > From:"Tymofii Nikolaienko tim_mail..ukr.net" Date:Sun, 19 Apr, 2015 at 21:40 Subject:CCL: Wavefunction file for GAMESS You may try using some options of GAMESS to print MO coefficients into its output file, then take MOLDEN to open it and save in a .molden format. Finally, use Molden2AIM ( http://people.smu.edu/wzou/program/ ) to convert .molden file to .wfn. Some quantum chemistry codes may have different basis function normalization conventions. To check that your .molden file is OK, JANPA program can help ( http://janpa.sf.net ) - it checks for basis function normalization and orthogonality at the beginning of calculations. Tymofii 19.04.2015 7:24, Kaushik Hatua kaushikhatua[]yahoo.in wrote: G09 has straight forward keyword for generation .wfn file. Can anybody know similar keyword for GAMESS or FIREFLY Sent > from Nokia Lumia -- James R. Buchwald Doctoral Candidate, Dept. of Chemistry and Chemical Biology Rensselaer Polytechnic Institute Graduate Researcher, Dinolfo Laboratory Teaching Assistant, Experimental Chemistry IV ------=_NextPart_000_00A6_01D07B48.F5CED8E0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

For Firefly v8 the AIMPAC variable was changed to be integer, rather = than logical. Instead of AIMPAC=3D.t. one should now use AIMPAC=3D1 In = addition, it is possible to set AIMPAC=3D2, this will change printout = for UHF wavefunctions to print separate data for alpha and beta orbitals = rather than unified data for UFH natural = orbitals.

 

Jim

 

From: owner-chemistry+jimkress35=3D=3Dgmail.com.:.ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com.:.ccl.net] On Behalf = Of James Buchwald buchwj###rpi.edu
Sent: Sunday, April 19, = 2015 5:58 PM
To: Kress, Jim
Subject: CCL: = Wavefunction file for GAMESS

 

Yes, the keyword is still there.  = Including AIMPAC=3D.TRUE. in your $CONTRL section will tell GAMESS to = punch a WFN file.

Best,
James

On 4/19/2015 4:33 PM, Cina Foroutan-Nejad = canyslopus-*-yahoo.co.uk wrote:

Years ago I was working with GAMESS it had a = keyword for making wfn files. It was simply Bader. But honestly I = haven't worked with GAMESS for years. I hope it's still there.  =

 

Good luck, 

Cina

Sent = > from Yahoo Mail on Android

From:"Tymofii = Nikolaienko tim_mail..ukr.net" = <owner-chemistry*|*ccl.net>
Date:Sun, 19 Apr, 2015 at = 21:40
Subject:CCL: Wavefunction file for = GAMESS

You may try using = some options of GAMESS to print MO coefficients into its output = file,
then take MOLDEN to open it and save in a .molden = format.
Finally, use Molden2AIM ( http://people.smu.edu/wzou/program/ ) to convert = .molden file to .wfn.
Some quantum chemistry codes may have different = basis function normalization
conventions. To check that your .molden = file is OK, JANPA program can help ( http://janpa.sf.net ) -
it checks for basis = function normalization and orthogonality at the beginning of = calculations.

Tymofii


19.04.2015 7:24, Kaushik Hatua = kaushikhatua[]yahoo.in wrote:

G09 has = straight forward keyword for generation .wfn file. Can anybody know = similar keyword for GAMESS
or FIREFLY

Sent > from Nokia = Lumia = 



-- =

James R. Buchwald
Doctoral =
Candidate, Dept. of Chemistry and Chemical =
Biology
Rensselaer Polytechnic =
Institute
Graduate Researcher, Dinolfo =
Laboratory
Teaching Assistant, Experimental =
Chemistry IV
------=_NextPart_000_00A6_01D07B48.F5CED8E0-- From owner-chemistry@ccl.net Mon Apr 20 09:55:00 2015 From: "John McKelvey jmmckel{=}gmail.com" To: CCL Subject: CCL: D95V and DZP Basis set on G09 Message-Id: <-51284-150420091224-25315-IwfayYlrblGNboM+Qls+ag]![server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a1147e85e01725c051427aed9 Date: Mon, 20 Apr 2015 09:12:19 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel-x-gmail.com] --001a1147e85e01725c051427aed9 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Henrique, I can not say one way or another about D5V in ORCA, but have you might check the ORCA documentation available at orcaforum.cec.mpg.de You might have to register.. simple procedure. John On Sun, Apr 19, 2015 at 10:21 AM, Henrique C. S. Junior henriquecsj^^ gmail.com wrote: > Hi, I'm trying to reproduce results from some papers (Broken Symmetry in > Cu complexes). > Most of the time, I'm working with ORCA, but now I'm using G09 because I > was unable to determine if ORCA has available the Basis Set D95V (or > equivalent). > I'm receiving a syntax error in G09 when I try to use the Basis Set DZP > for Cu: > > C H N O Cl 0 > 6-31G(d) > **** > Cu 0 > DZP > **** > > Cu 0 > DZP > > Has any of you worked with DZP in G09? What is the correct syntax? > > Thank you in advance. > > --- > *Henrique C. S. Junior* > Qu=C3=ADmico Industrial - UFRRJ > Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ > Centro de Processamento de Dados - PMP > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel],[gmail.com --001a1147e85e01725c051427aed9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Henrique,

I can not say one way or = another about D5V in ORCA, but have you might check the ORCA documentation = available at
You might have to register.. simple= procedure.

John

On Sun, Apr 19, 2015 at 10:21 AM, Henrique= C. S. Junior henriquecsj^^gmail.com <owner-chemistry],[ccl.net> wrote:
Hi, I'm trying to reproduce results from some papers (Broken S= ymmetry in Cu complexes).
Most of the ti= me, I'm working with ORCA, but now I'm using G09 because I was unab= le to determine if ORCA has available the Basis Set D95V (or equivalent).
I'm receiving a syntax error in G09 w= hen I try to use the Basis Set DZP for Cu:

C H N O Cl 0
6-3= 1G(d)
****
Cu 0
DZP
****

Cu 0
DZP

Has any of you worked with= DZP in G09? What is the correct syntax?

Thank you in advance.
=
=C2=A0
---
Henrique C. S. Junior
Qu= =C3=ADmico Industrial - UFRRJ
Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ
Centro de P= rocessamento de Dados - PMP
=


--
John = McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel],[gmail.com<= /div>
--001a1147e85e01725c051427aed9-- From owner-chemistry@ccl.net Mon Apr 20 12:26:01 2015 From: "John McKelvey jmmckel%x%gmail.com" To: CCL Subject: CCL: Exponents in semi empirical methods.. Message-Id: <-51285-150420100405-29330-ll8b5Fz/qSHWSV0uwO2qEg:_:server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a1136fd32e0cc4505142866ef Date: Mon, 20 Apr 2015 10:04:00 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel#gmail.com] --001a1136fd32e0cc4505142866ef Content-Type: text/plain; charset=UTF-8 Folks, Has any S-E program used exponents that are focused on bonding, such as Burns' Exponents, rather than more-or-less atomic Slater exponents? Thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel^-^gmail.com --001a1136fd32e0cc4505142866ef Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Folks,

Has any S-E program use= d exponents that are focused on bonding, such as Burns' Exponents, rath= er than more-or-less atomic Slater exponents?

Thanks,

<= /div>John

--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818260-489-2160
jmm= ckel^-^gmail.com
--001a1136fd32e0cc4505142866ef-- From owner-chemistry@ccl.net Mon Apr 20 19:32:00 2015 From: "janl-x-speakeasy.net" To: CCL Subject: CCL: How are you feeling about making CCL prosperous? Message-Id: <-51286-150420190825-15920-MVFOKb8Oy3pReD8PnUyFOA(_)server.ccl.net> X-Original-From: janl(0)speakeasy.net Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Mon, 20 Apr 2015 19:08:18 -0400 MIME-Version: 1.0 Sent to CCL by: janl%%speakeasy.net Dear CCL, This is an infrequent message from the CCL Administrator about supporting CCL. I am quite inspired with the recent fund drive for my local Columbus OH NPR radio station that was supposedly successful (Oh yes, I am a member...). Maybe it is the spring in the Northern Hemisphere that makes these bursts of benevolent reflexes in people (but not animals...)? But I am probably more inspired by the abysmal state of CCL support. Of course, CCL is free for most of you, but not necessarily for me. It is getting actually more and more taxing on my time due to the state of Internet, and the email in particular. Lucky you, who do not have their email address displayed on the Web for more than 20 years. At this point, the banners on the CCL Home page will soon disappear beside one. They are 1000 USD for a year or 2000 USD for 3 years. From what I hear, they are successful, they bring the traffic to the banner site, and they do help. And bring good publicity. Encourage your marketing people to put the banner on CCL. It works, and it will also help me to cope with CCL expenses. There are other ways to support CCL: 1) Advertise the open positions on CCL    Details: http://www.ccl.net/jobs    This service is VERY successful if you look to fill the comp    chem or related position. People tell me that they find    a suitable candidate often in days. Of course, some do not    find the candidates that fast, but it depends on the job    description. The ads have counters, so you can see that they    are visited. With fall approaching the time to find a candidate    is now. 2) Buy the DVD archive of CCL for your group for 250 USD.    http://www.ccl.net/cgi-bin/ccl/buy_dvd    You can grep and do things like:      find . -type f -exec grep -li gamess {} \;    and find stuff that Google will not show. And in case    of me getting incapacitated or senile (maybe I am already ther?),    the CCL will survive better than other computational chemistry    repositories. Someone will have a copy of it. 3) You can also be a personal sponsor.    http://www.ccl.net/cgi-bin/ccl/supporting_members    For two weeks of Starbucks your web site can be popular.    BTW, if you do not have kids and amassed a billion dollars,    give a chunk to CCL... I will take it... I did not yet hear about    anyone getting rich off Computational Chemistry, but what do    I know? 4) You can advertise your conferences and workshops.    This service is free but I do not shy if you help me    with 50 USD donation:    http://www.ccl.net/chemistry/announcements/conferences/ Of course, you can help financially - this is the "capital budget" for CCL and you all understand that there is no free lunch. The operation of CCL is you, though, with your thoughtful questions, answers and comments, your contributions to CCL archives, and your staying with CCL and participating. Look... It runs since 1991 and still has participants... Amazing... Some grad students were born after CCL started... Thank you all for being a part of CCL. Jan -- Jan Labanowski jkl|,|ccl.net and other addresses