From chemistry-request@server.ccl.net Mon Jun 4 22:36:10 2001 Received: from usc.edu (root@[128.125.253.136]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f552aA522003 for ; Mon, 4 Jun 2001 22:36:10 -0400 Received: from chem1.usc.edu (chem1.usc.edu [128.125.8.55]) by usc.edu (8.9.3.1/8.9.3/usc) with ESMTP id TAA03643 for ; Mon, 4 Jun 2001 19:34:04 -0700 (PDT) Received: from isoheptyl (isoheptyl.usc.edu [128.125.25.72]) by chem1.usc.edu (8.9.3.1/8.9.3/usc) with SMTP id TAA57630 for ; Mon, 4 Jun 2001 19:34:07 -0700 Message-ID: <005101c0ed69$e3d2b5c0$48197d80@usc.edu> Reply-To: "Pierre Mothe' Esteves" From: "Pierre Mothe' Esteves" To: Subject: GGA funcionals in Car-Parrinello MD/Born-Oppenhimer MD in NWChem Date: Mon, 4 Jun 2001 19:47:41 -0700 Organization: Loker Hydrocarbon Research Institute, University of the Southern California, EUA MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_004E_01C0ED2F.3736D4C0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6700 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 This is a multi-part message in MIME format. ------=_NextPart_000_004E_01C0ED2F.3736D4C0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCL'ers, In fact I have 2 questions about technical stuff: =20 1) I am tring to perform some Car-Parrinello molecular = dynamics using the PSPW module of NWChem 4.0.1. In the manual it is = stated that there is only one GGA functional that can be used (PBE). Do = you know if there is the possibility of using other functionals in the = CP scheme in NWChem (BLYP, BP, etc)? In case of positive answer, how to = proceed? 2) In case of using the module of the conventional (non = Car-Parrinello) quantum molecular dynamics (i.e., "task dft dynamics", = for example), the use of (finite) atom-centered basis set on the = calculation would produce artificial forces (called "Pulay forces" or = "Pulay stress", if I remeber well) in the MD run. Do you know if the the = code considers the existence of these artifical forces and subtract then = > from the forces (used to calculate the velocities)? Thanks in advance for all the answers Pierre M. Esteves Loker Hydrocarbon Research Institute University of Southern California ------=_NextPart_000_004E_01C0ED2F.3736D4C0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear CCL'ers,

&nbs= p; In=20 fact I have 2 questions about technical stuff:

1) = I am tring to perform some Car-Parrinello molecular = dynamics=20 using the PSPW module of NWChem 4.0.1. In the manual it is stated = that=20 there is only one GGA functional that can be used (PBE). Do you know if = there is=20 the possibility of using other functionals in the CP scheme in NWChem = (BLYP, BP,=20 etc)? In case of positive answer, how to proceed?

2) = In case of using the module of the conventional (non=20 Car-Parrinello) quantum molecular dynamics (i.e., "task dft dynamics", = for=20 example), the use of (finite) atom-centered basis set on the calculation = would=20 produce artificial forces (called "Pulay forces" or "Pulay stress", if I = remeber=20 well) in the MD run. Do you know if the the code considers the existence = of=20 these artifical forces and subtract then from the forces (used to = calculate the=20 velocities)?

Thanks in advance for all the = answers

Pierre M. Esteves

Loker Hydrocarbon Research = Institute

University of Southern=20 California

------=_NextPart_000_004E_01C0ED2F.3736D4C0-- From chemistry-request@server.ccl.net Tue Jun 5 02:21:49 2001 Received: from mta4.263.net ([202.96.44.46]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f556KC524157 for ; Tue, 5 Jun 2001 02:20:12 -0400 Received: by mta4.263.net (Postfix, from userid 60001) id 0E22A2D31A; Tue, 5 Jun 2001 14:23:00 +0800 (CST) MIME-Version: 1.0 Message-Id: <3B1C7AC3.20609@mta4> Date: Tue, 5 Jun 2001 14:22:59 +0800 (CST) From: "朱凯" To: chemistry@ccl.net Subject: how to treat electron transfer in G98 X-Priority: 3 X-Originating-IP: [61.132.182.2] Hello all, reaction A + B-->C intermediate state radiacal anion A and radical cation B in gaussian 98 how to represent the intermediate state ? It seems to be charges=0,spin multiplicity=3 but the spin multiplicity of excited state A is also 3 ???????? Thank you all very much, Kai Chu _____________________________________________ 夏日瘦身、扮靓宝典 http://shopping.263.net/hotsale/summer/ [足不出户轻松上网] 上网专用号：95963，用户名/密码：263 From chemistry-request@server.ccl.net Tue Jun 5 08:47:53 2001 Received: from arrhenius.che.chalmers.se ([129.16.90.200]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55Clq508773 for ; Tue, 5 Jun 2001 08:47:53 -0400 Received: from arrhenius.che.chalmers.se (arrhenius.che.chalmers.se [129.16.90.200]) by arrhenius.che.chalmers.se (8.9.3/8.9.3) with ESMTP id OAA874782; Tue, 5 Jun 2001 14:46:59 +0200 (MDT) Date: Tue, 5 Jun 2001 14:46:59 +0200 From: Harald Svedung X-X-Sender: To: Adel El-Azhary cc: Subject: Re: CCL:counterpoise correction In-Reply-To: <3B17A8CB.96AB4E18@ksu.edu.sa> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, The trick with counterpoise correction is to use the result from the original non-massaged calculation using all the atoms and then subtract the interaction energies obtained with the two massaged calculations with the interactions to the empty basis functions. :-) /harald Harald Svedung (Ph.Lic.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone:+46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden. www.che.chalmers.se/~svedung/welcome.html On Fri, 1 Jun 2001, Adel El-Azhary wrote: > Dear Netters: > > I am doing calculations on metal cation complexes using the gaussian > program but not sure how to calculated the counterpoise correction. So > any help is most appreciated. I am trying to do it first say for > Mg2+(H2O). I know that the first two calculations need to be done for > Mg2+(H2O) at its optimized geometry, in the first we zero out the charge > on the metal cation and in the second we zero out the nuclear charge on > water but I problem I am not sure about what is the third calculation > which need to be done and how to calculated the counterpoise correction > > from these three calculations. To make things clearer I included the > data for these two calculations. > > Thank you very much in advance for the assistance. > > Best regards, > > Adel El-Azhary > > > > ========================================================= > > #p HF/6-31+g* massage test > > H2O HF Mg2+ > > 2 1 > Mg 0.0 0.0 0.933354 > o2 0.0 0.0 -1.003294 > h3 0.0 0.770810 -1.586945 > h4 0.0 -0.770810 -1.586945 > > 1 nuc 0.0 > > --link1-- > > #p HF/6-31+g* massage test > > HF Mg2+ > > 2 1 > Mg 0.0 0.0 0.933354 > o2 0.0 0.0 -1.003294 > h3 0.0 0.770810 -1.586945 > h4 0.0 -0.770810 -1.586945 > > 2 nuc 0.0 > 3 nuc 0.0 > 4 nuc 0.0 > > ====================================================== > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Tue Jun 5 11:38:00 2001 Received: from mail.chem.tamu.edu ([165.91.176.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55Fc0511193 for ; Tue, 5 Jun 2001 11:38:00 -0400 Received: from mail.chem.tamu.edu ([165.91.179.32]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu for ; Tue, 5 Jun 2001 10:39:15 -0500 Message-ID: <3B1CFCAE.E16F948D@mail.chem.tamu.edu> Date: Tue, 05 Jun 2001 10:37:18 -0500 From: lakshmi@mail.chem.tamu.edu (Sahasranaman Mahalakshmi) X-Mailer: Mozilla 4.05 [en] (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Nwchem users Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Nwchem users, I am a newbie to nwchem and I have downloaded the binaries of nwchem4.0. To get the jobs started, I have to create a .nwchemrc file by running the script gen_default.nwchemrc kept in the /etc directory right ? When I begin running gen_default.nwchemrc file, it says default.nwchemrc file exists. The default.nwchemrc file generated is of 0 bytes. I am making some silly mistake. Could you please guide me to get it started. Thank you very much for your help. Thanking You, Mahalakshmi From chemistry-request@server.ccl.net Tue Jun 5 11:38:04 2001 Received: from ap.stmarys.ca ([140.184.21.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55Fc4511203 for ; Tue, 5 Jun 2001 11:38:04 -0400 Received: from localhost (cpye@localhost) by ap.stmarys.ca (8.11.1/8.11.1) with ESMTP id f55Fc2t07226 for ; Tue, 5 Jun 2001 12:38:02 -0300 (ADT) Date: Tue, 5 Jun 2001 12:38:02 -0300 (ADT) From: Cory Pye X-Sender: cpye@ap To: CHEMISTRY@ccl.net Subject: Strange Gaussian 98 Error Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I have a Gaussian 98 questions: 1) An undergraduate student of mine (Chris Corbeil) is running some Gaussian 98 (Rev A.9) calculations using MP2 frequencies on some chloroaqua complexes: #N MP2/6-31G* opt=(z-matrix,readfc) geom=check guess=read SCF=Direct Freq MaxDisk=1GB IOP(2/15=3) #N Geom=AllCheck Guess=TCheck Test RMP2(FC)/6-31G(d) Freq He occasionally runs into a strange error: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. **** Warning!!: The smallest alpha delta epsilon is 0.50235238D-01 which seems to be related to the integral transformation. In the above case, the job continues. Sometimes it crashes. #N MP2/6-31G* SCF=(QC) MaxDisk=1GB Gradient too large for Newton-Raphson or scaled steepest descent -- use steepest descent instead. Density matrix is not symmetric, so final MOs not symmetrized. **** Fatal Problem: The smallest alpha delta epsilon is -0.15738770D+00 Error termination via Lnk1e in /disc30/g98/l801.exe. He seems to be running into it a lot. It may be related to the symmetry of the density matrix. cpye@hydrogen> grep 'alpha delta' *.log ScCl1_Cinfty_BSSE.log: **** Fatal Problem: The smallest alpha delta epsilon is -0.13418600D+00 ScCl2_C2v_BSSE.log: **** Fatal Problem: The smallest alpha delta epsilon is -0.92365272D-01 ScCl2Aq1_C2v_BSSE.log: **** Fatal Problem: The smallest alpha delta epsilon is -0.12397340D+00 ScCl2Aq2_C2v_BSSE.log: **** Fatal Problem: The smallest alpha delta epsilon is -0.15738770D+00 ScCl2Aq4_D4h_BSSE.log: **** Fatal Problem: The smallest alpha delta epsilon is -0.39336163D+00 ScCl3_D3h_BSSE.log: **** Fatal Problem: The smallest alpha delta epsilon is -0.12704186D+00 cpye@hydrogen> grep 'alpha delta' */*.log Cu1Cl2/Cu1Cl2Aq1_1-_Cs_1.log: **** Warning!!: The smallest alpha delta epsilon is -0.31910109D-01 Cu1Cl2/Cu1Cl2Aq1_1-_Cs_1.log: **** Warning!!: The smallest alpha delta epsilon is 0.81150769D-01 Cu1Cl2/Cu1Cl2Aq1_1-_Cs_1.log: **** Fatal Problem: The smallest alpha delta epsilon is -0.35862925D-01 Cu1Cl2/Cu1Cl2Aq1_1-_Cs_1f.log: **** Fatal Problem: The smallest alpha delta epsilon is -0.35862925D-01 Can anybody explain what is going on here, and whether or not there is a workaround, fix, or something that I am neglecting to consider that would alleviate the problem? ************* ! Dr. Cory C. Pye ***************** ! Assistant Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye@crux.stmarys.ca http://apwww.stmarys.ca/cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans) From chemistry-request@server.ccl.net Tue Jun 5 09:38:18 2001 Received: from mail.shcnc.ac.cn ([202.127.16.22]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55DcH509577 for ; Tue, 5 Jun 2001 09:38:17 -0400 Received: from PC18 ([202.127.19.225]) by mail.shcnc.ac.cn (8.9.3/8.9.3) with SMTP id VAA21952 for ; Tue, 5 Jun 2001 21:37:13 +0800 (CDT) Message-Id: <200106051337.VAA21952@mail.shcnc.ac.cn> Date: Tue, 5 Jun 2001 21:32:56 +0800 From: bxiong To: "chemistry@ccl.net" Subject: X-mailer: FoxMail 3.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Dear members: today,I asked the question about AMBER sander module. I received some answers . you are true. My input file goes wrong.thanks for your answers. thanksRoss and Chris and Cui !!!!!! my another question about non-AMBER parameters of the organic molecule also received some answers, the summarization as follows: msg-msg Do you have this program ???? Thank You msg-msg +-----------------------------------------------------+ Dr. Jaime Rubio Modelization of Biological Systems and Drug Design Research Group Dep. Quimica Fisica Facultat de Quimica Universitat de Barcelona C/ Marti i Franques 1 08080 Barcelona, Spain e-mail: j.rubio@qf.ub.es WWW http://www.qf.ub.es/c2/area4b3/jaime/jaime.html Tel. : (34)-93 402 12 22 Fax : (34)-93 402 1231 +-----------------------------------------------------+ another answer suggest me to reference the amber.pdf .(in Appendice 3) thanks for your reply! Best regards! bxiong@mail.shcnc.ac.cn Xiong Bin Shanghai Institute of Materia Medica, C.A.S. phone:021-64311833-222(office) From chemistry-request@server.ccl.net Tue Jun 5 12:33:53 2001 Received: from post.webmailer.de ([192.67.198.65]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55GXq512466 for ; Tue, 5 Jun 2001 12:33:52 -0400 Received: from baaden.biop.ox.ac.uk (baaden.biop.ox.ac.uk [163.1.16.24]) by post.webmailer.de (8.9.3/8.8.7) with ESMTP id SAA09567 for ; Tue, 5 Jun 2001 18:33:51 +0200 (MET DST) Message-Id: <200106051633.SAA09567@post.webmailer.de> X-Mailer: exmh version 2.1.1 10/15/1999 (debian) To: CHEMISTRY@ccl.net Subject: tri-fluor-ethanol (TFE) solvent force field parameters and coordinates X-image-url: http://crypt.u-strasbg.fr/marc/m-baaden.gif X-url: X-Face: -Nz&SN]%I8g9WFR#/!fe9se!_G_OndNloj@t+6jrGsoZ"z)?an0n P!Nls~*o?u7fy:]1N|^^(KX*uE>Nk{bHaCJ)(hXF~E#5)j.k0n4hgfIzpmn,[VY'\7X:;VOZ\CItIq G!2f8,k2`VLrkXQ:<.3LxEQ'E-;d:A)V# Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Tue, 05 Jun 2001 17:33:51 +0100 From: Marc BAADEN Dear All, below I forward a message from a colleague. You can either reply directly to him (mailto:jose.faraldo-gomez@christ-church.ox.ac.uk), or I will forward any responses. Thank you very much in advance, Marc Baaden Jose D Faraldo-Gomez said: >> Hi >> I'm looking for parameters for tri-fluor-ethanol (TFE) for a force >> field simulation of a TFE-water mixture; what I need is Lennard Jones >> 12-6 parameters for water-TFE and TFE-TFE, as well as partial charges >> and equilibrium distances and angles for TFE. Can anyone help? >> Thanks, >> Jose -- Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University mailto:baaden@smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de FAX/Voice +49 40333 968508 - Tel: +44 1865 275380 or +33 609 843217 From chemistry-request@server.ccl.net Tue Jun 5 13:57:32 2001 Received: from www.itc.univie.ac.at (IDENT:root@[131.130.39.40]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55HvV514399 for ; Tue, 5 Jun 2001 13:57:31 -0400 Received: from panda.itc.univie.ac.at (IDENT:root@panda [131.130.39.2]) by www.itc.univie.ac.at (8.11.0/8.11.0) with ESMTP id f55HpQB13903 for ; Tue, 5 Jun 2001 19:51:26 +0200 Received: from univie.ac.at (IDENT:silmar@localhost.localdomain [127.0.0.1]) by panda.itc.univie.ac.at (8.11.0/8.11.0) with ESMTP id f55HpMG01543 for ; Tue, 5 Jun 2001 18:51:22 +0100 Sender: silmar@panda.itc.univie.ac.at Message-ID: <3B1D1C19.6F39C640@univie.ac.at> Date: Tue, 05 Jun 2001 18:51:21 +0100 From: Silmar Andrade do Monte Organization: Institute for theoretical chemistry X-Mailer: Mozilla 4.77 [en] (X11; U; Linux 2.2.16-22 i586) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: Strange Gaussian 98 error Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Dr. Cory C. Pye, Maybe the problem can be solved if you use scf=(nosymmetry). The best regards, Silmar From chemistry-request@server.ccl.net Tue Jun 5 14:05:35 2001 Received: from chubby.ptesinc.com ([204.176.163.121]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55I5Z514704 for ; Tue, 5 Jun 2001 14:05:35 -0400 Received: from stn-3.ptesinc.com (stn-3.ptesinc.com [204.176.163.120]) by chubby.ptesinc.com (8.9.3/8.9.3) with ESMTP id LAA02109 for ; Tue, 5 Jun 2001 11:09:17 -0700 Received: by STN-3 with Internet Mail Service (5.5.2653.19) id ; Tue, 5 Jun 2001 11:06:33 -0700 Message-ID: <41A80E7791E2D411B6E90050DACA1E961D583C@STN-3> From: Diana Villa To: "'chemistry@ccl.net'" Subject: JUST TO KNOW ABOUT IT Date: Tue, 5 Jun 2001 11:06:32 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" PLEASE COULD YOU TELL US WHERE CAN WE FIND INFORMATION ABOUT ADVESES REACTIONS BY USE OF ANTIBIOTICS. IN THIS SPECIFIC, WE NEED TO KNOW ABOUT CIPROXIN AND CIPROFLOXACIN PLEASE IS ALREADY EXISTS ANY PAGE TO FIND THAT KIND OF INFORMATION ABOUT THOSE SUBSTANCES? IF YOU COULD SEND US INFORMATION, THAT'S WILL BE GREAT!! THANKYOU IN ADVANCE. OUR ADDRES MAIL ARE: villaad_73@hotmail.com , anaidva@yahoo.com or m_lucia_rodriguez@yahoo.com . Thankyou again... From chemistry-request@server.ccl.net Tue Jun 5 14:46:54 2001 Received: from phobos.email.Arizona.EDU (IDENT:root@[128.196.133.165]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55Iks516377 for ; Tue, 5 Jun 2001 14:46:54 -0400 Received: from chad (128.196.86.119) by phobos.email.Arizona.EDU (5.1.056) id 3B1C0F150001047B for chemistry@ccl.net; Tue, 5 Jun 2001 11:46:52 -0700 Message-ID: <003c01c0edef$f5ad0ee0$7756c480@chem.arizona.edu> From: "cmrisko" To: Subject: G98 error Date: Tue, 5 Jun 2001 11:47:23 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0039_01C0EDB5.493D6E00" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 This is a multi-part message in MIME format. ------=_NextPart_000_0039_01C0EDB5.493D6E00 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Good Day! I hope all is going well. I have a question pertaining to an = error message that I receive during geometry optimization with a = particular molecule (basically two, six-memeber rings). My input lines = are such: #P b3lyp/6-31G(d) IOP(99/14=3D1) Opt=3Dz-matrix And, the error message that I receive is: Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 2 Pass 1 IDiag 1: Warning! Spurious integrated density: NE=3D 100 NElCor=3D 0 Integral=3D -748.37012 = Tolerance=3D1.00D-03 Consistency failure #2 in CalDSu. Error termination=20 Everything appears to be running smoothly (converging) up to this = point...then it terminates.=20 Any help would be greatly appreciated. Thanks in advance. Chad=20 ++++++++++++++++++++++++++++++ Chad Risko Graduate Student Department of Chemistry University of Arizona ++++++++++++++++++++++++++++++ ------=_NextPart_000_0039_01C0EDB5.493D6E00 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Good Day! I hope all is going = well. I=20 have a question pertaining to an error message that I receive during = geometry=20 optimization with a particular molecule (basically two, six-memeber=20 rings). My input lines are such:

       #P=20 b3lyp/6-31G(d)
         &= nbsp; =20 IOP(99/14=3D1)
   =         =20 Opt=3Dz-matrix

And, the error message that I receive=20 is:

     Problem = detected with=20 inexpensive integrals.
     Switching to full = accuracy=20 and repeating last cycle.
     Cycle   = 2 =20 Pass 1 IDiag 1:
     Warning! = Spurious=20 integrated density:
     NE=3D 100=20 NElCor=3D    0 Integral=3D -748.37012=20 Tolerance=3D1.00D-03
     Consistency failure #2 = in=20 CalDSu.
     Error termination

Everything appears to be running = smoothly=20 (converging) up to this point...then it terminates.

Any help would be greatly = appreciated. Thanks=20 in advance.

Chad

++++++++++++++++++++++++++++++
Chad=20 Risko
Graduate Student
Department of Chemistry
University of=20 Arizona
++++++++++++++++++++++++++++++

------=_NextPart_000_0039_01C0EDB5.493D6E00-- From chemistry-request@server.ccl.net Tue Jun 5 14:55:02 2001 Received: from unlserve.unl.edu ([129.93.1.130]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f55It2516712 for ; Tue, 5 Jun 2001 14:55:02 -0400 Received: from localhost (rrashid@localhost) by unlserve.unl.edu (8.9.1a/8.9.2) with SMTP id NAA94908; Tue, 5 Jun 2001 13:38:25 -0500 Date: Tue, 5 Jun 2001 13:38:25 -0500 (CDT) From: Ali N Rashid To: congresill bertran cc: chemistry@ccl.net Subject: Hyperpolarizability calculations. In-Reply-To: <3B150CEA.2FBA5774@klingon.uab.es> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am interested in calculating hyperpolarizabilities in some molecules. I was wandering if anyone could advise me as to what programs ( specially freely available ones) that are capable of calculating these hyperpolarizabilites (specially beta). I would also appreciate it if anyone has experience doing this if they could tell me what kind of force fields give reasonable results, or if you are aware of a review article on the subject of calculating hyperpolarizabilities. Thank you all in advance. Sincerely, Ali