From owner-chemistry@ccl.net Wed Nov 16 05:02:00 2005 From: "Ramon Crehuet rcsqtc()iiqab.csic.es" To: CCL Subject: CCL: Literature on Quantum Monte Carlo? Message-Id: <-29969-051116045638-14337-LNCNgr0bDlYURJXp41Dztw(_)server.ccl.net> X-Original-From: Ramon Crehuet Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 16 Nov 2005 09:58:27 +0100 MIME-Version: 1.0 Sent to CCL by: Ramon Crehuet [rcsqtc()iiqab.csic.es] Hi all, I've never done Quantum Monte Carlo, but NIC series are usually very good, and there are several chapters on QMC in this volume: http://www.fz-juelich.de/video/wsqs/all/content.html http://www.fz-juelich.de/wsqs/proceedings.html Best regards, Ramon Abrash, Samuel sabrash]_[richmond.edu wrote: >Sent to CCL by: "Abrash, Samuel" [sabrash,richmond.edu] >Hi All, > >I'm about to start some work using Quantum Monte Carlo techniques. Can >anyone suggest a good book or review article? I already have the Kalos >and Whitlock book , but it doesn't address the Quantum Monte Carlo >Technique except in passing. > >Thanks! > >Sam Abrash> > > > > > From owner-chemistry@ccl.net Wed Nov 16 08:30:00 2005 From: "Rick Muller rmuller]|[sandia.gov" To: CCL Subject: CCL: Literature on Quantum Monte Carlo? Message-Id: <-29970-051116080542-13484-BQi/b3kuMDxR9NvKKt1zxA]![server.ccl.net> X-Original-From: "Rick Muller" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; delsp=yes; format=flowed Date: Wed, 16 Nov 2005 05:19:44 -0700 MIME-Version: 1.0 Sent to CCL by: "Rick Muller" [rmuller:-:sandia.gov] I thought that the book by Hammond, Lester, and Reynolds ("Monte Carlo methods in ab initio quantum chemistry") was quite good. Although I believe it's out of print, your library might have a copy. On Nov 15, 2005, at 7:48 PM, Abrash, Samuel sabrash]_[richmond.edu wrote: > Sent to CCL by: "Abrash, Samuel" [sabrash,richmond.edu] > Hi All, > > I'm about to start some work using Quantum Monte Carlo techniques. > Can > anyone suggest a good book or review article? I already have the > Kalos > and Whitlock book , but it doesn't address the Quantum Monte Carlo > Technique except in passing. > > Thanks! > > Sam Abrash > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > > Rick Muller rmuller[a]sandia.gov From owner-chemistry@ccl.net Wed Nov 16 09:35:00 2005 From: "D. Boyd boyd::chem.iupui.edu" To: CCL Subject: CCL: quantum monte carlo literature Message-Id: <-29971-051116092939-12223-ND5QMa9A0JucFBORaK/eFA[a]server.ccl.net> X-Original-From: "D. Boyd" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed Date: Wed, 16 Nov 2005 08:29:39 -0500 Mime-Version: 1.0 (Apple Message framework v622) Sent to CCL by: "D. Boyd" [boyd _ chem.iupui.edu] Sam, Check out the following book chapter: J. B. Anderson, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 13, pp. 132-182. Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids. Don From owner-chemistry@ccl.net Wed Nov 16 10:10:00 2005 From: "Alexander Kollias ackollias++gmail.com" To: CCL Subject: CCL: Literature on Quantum Monte Carlo? Message-Id: <-29972-051116043733-32139-npaEEgkIzIjXbLvJfIMzTQ*_*server.ccl.net> X-Original-From: Alexander Kollias Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 16 Nov 2005 09:32:55 +0100 Mime-Version: 1.0 Sent to CCL by: Alexander Kollias [ackollias__gmail.com] Greetings, The following may help: Monte Carlo Methods in Ab initio Quantum Chemistry by Brian Hammond, William A Lester, Jr., and Peter Reynolds. Recent Advances in Quatum Monte Carlo Methods by William A. Lester, Jr., Stuart M Rothstein, Shigenori Tanaka Alternatively, I have a large bibtex file that contains most of the published articles on ever published on QMC. It contains all pertinent information including abstracts, in most cased. I could send it to you privately off the CCL list, as it is rather large. regards Alex Kollias On Tue, 2005-11-15 at 21:54 -0500, Abrash, Samuel sabrash]_[richmond.edu wrote: > Sent to CCL by: "Abrash, Samuel" [sabrash,richmond.edu] > Hi All, > > I'm about to start some work using Quantum Monte Carlo techniques. Can > anyone suggest a good book or review article? I already have the Kalos > and Whitlock book , but it doesn't address the Quantum Monte Carlo > Technique except in passing. > > Thanks! > > Sam Abrash> > > From owner-chemistry@ccl.net Wed Nov 16 10:45:01 2005 From: "Johannes Hachmann jh388_+_cornell.edu" To: CCL Subject: CCL: Literature on Quantum Monte Carlo? Message-Id: <-29973-051116035453-16002-Kr20jGp+aWmT3wIi3h8WRQ++server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="Windows-1252" Date: Wed, 16 Nov 2005 00:45:37 -0500 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh388::cornell.edu] Here are a couple of useful references: To get started: D. Ceperley, B. Alder, Science 231 (1986), 555-560. Reviews, Books, standard Refs: W.M.C. Foulkes, L. Mitas, R.J. Needs, G. Rajagopal, Reviews of Modern Physics 73 (2001), 33-84. B.L. Hammond, W.A. Lester Jr., P.J. Reynolds, Monte Carlo Methods in ab initio Quantum Chemistry, World Scientific, Singapore, 1994. W. A. Lester Jr., S. M. Rothstein, S. Tanaka (Eds.), Recent Advances in Quantum Monte Carlo Methods - Part II, World Scientific, River Edge (NJ), 2002. P.J. Reynolds, D.M. Ceperley, B.J. Alder, W.A. Lester Jr., J. Chem. Phys. 77 (1982), 5593-5603. A. Lüchow, J.B. Anderson, Annu. Rev. Phys. Chem. 51 (2000), 501-526. Historic: J.B. Anderson, J. Chem. Phys. 63 (1975), 1499-1503. J.B. Anderson, J. Chem. Phys. 65 (1976), 4121-4127. So long Johannes --------------------------------------------------------------- Dipl.-Chem. Johannes Hachmann Chan Research Group 140D Baker Laboratory Department of Chemistry and Chemical Biology Cornell University Ithaca, NY 14853-1301 USA --------------------------------------------------------------- ----- Original Message ----- > From: "Abrash, Samuel sabrash]_[richmond.edu" To: "Hachmann, Johannes " Sent: Tuesday, November 15, 2005 9:50 PM Subject: CCL: Literature on Quantum Monte Carlo? > Sent to CCL by: "Abrash, Samuel" [sabrash,richmond.edu] > Hi All, > > I'm about to start some work using Quantum Monte Carlo techniques. Can > anyone suggest a good book or review article? I already have the Kalos > and Whitlock book , but it doesn't address the Quantum Monte Carlo > Technique except in passing. > > Thanks! > > Sam Abrash> > > From owner-chemistry@ccl.net Wed Nov 16 11:20:01 2005 From: "Martin Korth dgd---uni-muenster.de" To: CCL Subject: CCL: Literature on Quantum Monte Carlo? Message-Id: <-29974-051116100420-17429-QipJIhavG8rYVJbanAZX0w+*+server.ccl.net> X-Original-From: Martin Korth Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="utf-8" Date: Wed, 16 Nov 2005 15:02:09 +0100 MIME-Version: 1.0 Sent to CCL by: Martin Korth [dgd- -uni-muenster.de] > I'm about to start some work using Quantum Monte Carlo techniques. Can > anyone suggest a good book or review article? Monte Carlo Methods in Ab Initio Quantum Chemistry (Hammond, Lester, Reynolds) World Scientific 1994 Recent Advances in QMC Methodes Vol I/II (Ed. Lester) World Scientific 1997/2002 The homepage of the Lester group provides more information on QMC and links to other groups: http://www.cchem.berkeley.edu/walgrp/ Best regards, Martin Korth From owner-chemistry@ccl.net Wed Nov 16 13:19:00 2005 From: "Matt Thompson thompsma~!~jilau1.colorado.edu" To: CCL Subject: CCL: CCL and Google Base Message-Id: <-29975-051116125540-32125-2hwD1ga3qFVWd/FbNh5DVQ[*]server.ccl.net> X-Original-From: Matt Thompson Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 16 Nov 2005 09:36:22 -0700 Mime-Version: 1.0 Sent to CCL by: Matt Thompson [thompsma(!)jilau1.colorado.edu] This is sort of a meta-question, but I thought I'd ask the list what, if anything, you think we could do with Google Base?: http://base.google.com I can imagine many things could be added to it (basis sets, PES, &c.) depending on how well the service can handle that data, but many of those already have a database in one place or another. I suppose the best thing would be if some of that data could be bulk-uploaded for easy searching (like many here, I'd guess, I keep a folder of bookmarks that has EMSL, the NIST databases, et al, but one central, easily searchable location would be nice). Matt -- The mayfly lives only one day, and sometimes it rains. - Geo. Carlin Matt Thompson -- http://ucsub.colorado.edu/~thompsma/ 440 UCB, Boulder, CO 80309-0440 JILA A510, 303-492-4662 From owner-chemistry@ccl.net Wed Nov 16 14:18:00 2005 From: "Goedele Roos groos(!)vub.ac.be" To: CCL Subject: CCL: article Koopmans Message-Id: <-29976-051116133900-1569-71ka0UC3iFOIbTJDpLj1Zw*_*server.ccl.net> X-Original-From: Goedele Roos Date: Wed, 16 Nov 2005 18:45:10 +0100 (CET) Sent to CCL by: Goedele Roos [groos^^vub.ac.be] Dear all, can anyone provide me with the following article: Koopmans, T. A. (1933) Ordering of Wave Functions and Eigenvalues to the Individual Electrons of an Atom Physica 1, 104-113. iI would like to read the original Koopmans' paper, but I can't find it here, Thank you in advance, Goedele Drs. Goedele Roos Dienst Algemene Chemie (ALGC) Vrije Universiteit Brussel (VUB) Pleinlaan 2 B-1050 Brussels Tel: 0032-2-629 35 16 Fax: 0032-2-629 33 17 From owner-chemistry@ccl.net Wed Nov 16 15:13:01 2005 From: "Andrew Good Andrew.Good---bms.com" To: CCL Subject: CCL: CCG excellence award winners for ACS Atlanta 2006 Message-Id: <-29977-051116150151-12459-rDZ+NNnoYQUAirXSZG9J9w:server.ccl.net> X-Original-From: Andrew Good Content-transfer-encoding: 7BIT Content-type: text/plain; format=flowed; charset=ISO-8859-1 Date: Wed, 16 Nov 2005 15:01:35 -0500 MIME-version: 1.0 Sent to CCL by: Andrew Good [Andrew.Good^^bms.com] The ACS COMP committee is pleased to announce the winners of the CCG excellence award for ACS Atlanta 2006. They are: Xhua Chen of NYU Xuhui Huang of Columbia Univ Casey Kelly Univ. Minnesota Valerie McCarthey Univ. Pittsburgh Devina Pillay UT Austin Congratulations to the winners and thanks to all the applicants for the excellent efforts. Andy Good on behalf of ACS COMP From owner-chemistry@ccl.net Wed Nov 16 15:47:00 2005 From: "Spencer Ericksen spencer_ericksen[-]hotmail.com" To: CCL Subject: CCL: Dynamics error Message-Id: <-29978-051116154335-16507-T88YDG0aWyj0wHPFAtgYig|a|server.ccl.net> X-Original-From: "Spencer Ericksen" Content-Type: text/plain; format=flowed Date: Wed, 16 Nov 2005 20:43:11 +0000 Mime-Version: 1.0 Sent to CCL by: "Spencer Ericksen" [spencer_ericksen||hotmail.com] I think I've seen this before. Try a different random number seed and see what happens. If that doesn't work, you might have some significantly strained regions in your structure that may require some more minimization prior to running. Spencer S. Ericksen, Ph.D. 420 W. Wilson St. Apt. 108 Madison, WI 53703 304-685-7660
> From: "ramesh r ramesh_ass%%yahoo.co.in" <owner-chemistry%x%ccl.net>
Reply-To: "CCL Subscribers" <chemistry%x%ccl.net>
To: "Ericksen, Spencer " <spencer_ericksen%x%hotmail.com>
Subject: CCL: Dynamics error
Date: Tue, 15 Nov 2005 15:10:10 -0500
Received: from server.ccl.net ([66.93.212.15]) by mc1-f1.hotmail.com with Microsoft SMTPSVC(6.0.3790.211); Tue, 15 Nov 2005 12:38:21 -0800
Received: from server.ccl.net (ccl [127.0.0.1])by server.ccl.net (8.13.1/8.13.1) with ESMTP id jAFKaLDG014705for <spencer_ericksen%x%hotmail.com>; Tue, 15 Nov 2005 15:37:17 -0500
Received: (from root%x%localhost)by server.ccl.net (8.13.1/8.13.1/Submit) id jAFKAAcw004005for spencer_ericksen%x%hotmail.com; Tue, 15 Nov 2005 15:10:10 -0500
Sent to CCL by: ramesh r [ramesh_ass- -yahoo.co.in]
--0-1232915468-1132079629=:58263
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: 8bit

dear all,
I am getting an error when i ran Dynamics using InsightII/Discover.
ERROR:
"error: dynamics: energy difference between sucessive steps in dynamics is greater than the user defined variable DEVIATION, 10000.000 invoked from within"

I increased the deviation in from 5000.00 to 10000.00 upto 20000.00, still same error.

do somebody help me out,

thanks in advance

regards
sincerely,
ramesh


---------------------------------
Enjoy this Diwali with Y! India Click here
--0-1232915468-1132079629=:58263
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: 8bit

<DIV>dear&nbsp;all,</DIV>
<DIV>I am getting&nbsp;an error when i ran Dynamics using InsightII/Discover. </DIV>
<DIV>ERROR:</DIV>
<DIV>"error: dynamics: energy difference between sucessive steps in dynamics is greater than the user defined variable DEVIATION, 10000.000 invoked from within"&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>I increased the deviation in from 5000.00 to 10000.00 upto 20000.00, still same error.</DIV>
<DIV>&nbsp;</DIV>
<DIV>do somebody help me out,</DIV>
<DIV>&nbsp;</DIV>
<DIV>thanks in advance</DIV>
<DIV>&nbsp;</DIV>
<DIV>regards&nbsp;&nbsp;&nbsp;</DIV>
<DIV>sincerely,</DIV>
<DIV>ramesh</DIV><p>
<hr size=1>
Enjoy this Diwali with Y! India <a href="http://in.promos.yahoo.com/fabmall/index.html">Click here</a>
--0-1232915468-1132079629=:58263--



Subscribe/Unsubscribe:
Job advertisements: http://www.ccl.net/jobs



From owner-chemistry@ccl.net Wed Nov 16 17:46:00 2005 From: "Andy Holder holdera###umkc.edu" To: CCL Subject: CCL: article Koopmans Message-Id: <-29979-051116172327-3476-UGblJhHCRhLlm/aY0tUb9g^_^server.ccl.net> X-Original-From: "Andy Holder" Content-Type: multipart/alternative; boundary="----=_NextPart_000_013F_01C5EAC3.71D16DC0" Date: Wed, 16 Nov 2005 15:35:59 -0600 MIME-Version: 1.0 Sent to CCL by: "Andy Holder" [holdera:umkc.edu] This is a multi-part message in MIME format. ------=_NextPart_000_013F_01C5EAC3.71D16DC0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Dr. Goedele, I have this one. I'll put a copy in the mail tomorrow. Regards, Andy Holder -=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 UUUU UUU MMM MMKK KKKK CCCC | ANDREW J. HOLDER UU U MM MMK K CC CC | Assoc. Prof. of Comp./Org. Chem. UU U MMM M MK KK CCC | Dept. of Chemistry UU U M MM MK KK CC CC | Univ. of Missouri-Kansas City UUUUU MMM M MMKK KK CCCC | Kansas City, MO 64110 KK | holdera*o*umkc.edu K | (816)235-2293 * (816)235-6543 F -=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 ----- Original Message -----=20 From: Goedele Roos groos(!)vub.ac.be=20 To: Holder, Andy =20 Sent: Wednesday, November 16, 2005 13:18 Subject: CCL: article Koopmans Sent to CCL by: Goedele Roos [groos^^vub.ac.be] Dear all, can anyone provide me with the following article: Koopmans, T. A. (1933) Ordering of Wave Functions and Eigenvalues to = the Individual Electrons of an Atom Physica 1, 104-113. iI would like to read the original Koopmans' paper, but I can't find = it here, Thank you in advance, Goedele Drs. Goedele Roos Dienst Algemene Chemie (ALGC) Vrije Universiteit Brussel (VUB) Pleinlaan 2 B-1050 Brussels Tel: 0032-2-629 35 16 Fax: 0032-2-629 33 17 -=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 = changehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job advertisements: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt =------=_NextPart_000_013F_01C5EAC3.71D16DC0 Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable
Dr. Goedele,
 
I have this one.  I'll = put a=20 copy in the mail tomorrow.
 
Regards, Andy Holder
 
-=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
UUUU =20 UUU MMM   MMKK KKKK   CCCC  =20 |          ANDREW J.=20 HOLDER
 UU    U   MM  =20 MMK   K    CC  CC  | Assoc. Prof. of=20 Comp./Org. Chem.
 UU    U   MMM M MK=20 KK    CCC     =20 |          Dept. of=20 Chemistry
 UU    U   M MM  = MK  =20 KK   CC  CC  |  Univ. of Missouri-Kansas = City
 =20 UUUUU   MMM M MMKK   KK   CCCC   = |       Kansas City, MO =20 64110
          &nbs= p;            = ;=20 KK        =20 |          holdera*o*umkc.edu
  &nbs= p;            = ;          =20 K        |  (816)235-2293 *=20 (816)235-6543=20 F
-=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
 
 
----- Original Message -----
From:=20 Goedele=20 Roos groos(!)vub.ac.be
Sent: Wednesday, November 16, = 2005=20 13:18
Subject: CCL: article = Koopmans

Sent to CCL by: Goedele Roos [groos^^vub.ac.be]
Dear = all,
can anyone provide me with the following article:
Koopmans, = T. A.=20 (1933) Ordering of Wave Functions and Eigenvalues to the Individual = Electrons=20 of an Atom Physica 1, 104-113.

iI would like to read the = original=20 Koopmans' paper, but I can't find it here,
Thank you in=20 advance,
Goedele

Drs. Goedele Roos
Dienst Algemene Chemie = (ALGC)
Vrije Universiteit Brussel (VUB)
Pleinlaan 2
B-1050=20 Brussels
Tel: 0032-2-629 35 16
Fax: 0032-2-629 33 = 17



-=3D=20 This is automatically added to each message by the mailing script = =3D-
To=20 recover the email address of the author of the message, please = change
the=20 strange characters on the top line to the *o* sign. You can also
look = up the=20 X-Original-From: line in the mail header.

E-mail to = subscribers: CHEMISTRY*o*ccl.net or=20 use:
      http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message

E-mail=20 to administrators: CHEMISTRY-REQUEST*o*ccl.net = or=20 use
      http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:=20
      http://www.ccl.net/= chemistry/sub_unsub.shtml

Before=20 posting check wait time for next message at: http://www.ccl.net

Job = advertisements: http://www.ccl.net/jobs =

If your=20 mail bounces from CCL with 5.7.1 error,=20 check:
      http://www.ccl.net/spammers.txt<= /A>

-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+= -+-+-+-+-+



------=_NextPart_000_013F_01C5EAC3.71D16DC0-- From owner-chemistry@ccl.net Wed Nov 16 18:21:02 2005 From: "Telkuni Tsuru telkuni_+_venus.dti.ne.jp" To: CCL Subject: CCL:G: Summary-- Multi-step ONIOM Message-Id: <-29980-051116165345-11046-leDWIcBBsCxz1Ipre6cvIQ,,server.ccl.net> X-Original-From: "Telkuni Tsuru" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-2022-jp" Date: Thu, 17 Nov 2005 06:53:46 +0900 MIME-Version: 1.0 Sent to CCL by: "Telkuni Tsuru" [telkuni * venus.dti.ne.jp] Hello, CCLers. I sent following question last week. ----- Original Message ----- > From: "Telkuni Tsuru telkuni .. venus.dti.ne.jp" Subject: CCL:G: Multi-step ONIOM > > Hello, CCLers. > > I like to ask the description of multi-step ONIOM job on Gaussian98W. > For example, the following input is correct? > > ======= input ======== > > Then I've received several answers. In multi-step ONIOM job it seems that we don't have to set link-atom (hydrogen) at 2nd job(It is also described by Gaussian test input "test410".) Here is the summary. Thank you. 1) from Wei Deng (David), Ph.D. --------------------------------------------- There are at least two parts are wrong. On the first step, you didn't specify the link atom and where the hydrogen should be put in the model system. You need to add "H" at the end of the chloride input. On the second step, you already said "geom=check", then you shouldn't enter the H and L levels again. It will automatic extract from the checkpoint file. I am attaching my input below. I hope this works in your system, since I am using a later version of Gaussian. Sincerely David Deng ================================================= %Chk=NaCl #T oniom(hf/6-31g(d):hf/3-21g*) sp Title Card Required 0 1 Na Cl 1 2.000 L H --Link1-- %Chk=NaCl #T ONIOM(HF/6-311+G(d,p):HF/6-31G(d)) SP Geom=Check Guess=Read NaCl SinglePoint-2 Na(High) Cl(Low) 0 1 ===================================== 2) from Crous Werner wcrous --------------------------------------------- Hi I do not think there is something wrong with the original input except for the link1 part as Wei Deng pointed out. I do not agree that one must use a linking atom in this case. Here we are dealing with IMOMO and not IMOMM. Therefore the interactions, covalent and electrostatic between the two systems will automatically be incorporated in the extrapolated ONIOM energy due to the nature of the ONIOM calculation. When making use of a force field for the MM-part and you have a bond that stretches from the MM to the QM you need to use a linking atom as the MM calculations states that bonded atoms should have bonds specified. When using QM you do not have to specify any bonds. Werner ---------------------------------------------------- Telkuni Tsuru telkuni|a|venus.dti.ne.jp Bunshi Gijyutu ## this "venus" means the planet "venus". ## From owner-chemistry@ccl.net Wed Nov 16 18:56:00 2005 From: "Ivan Tubert-Brohman ivan.tubert-brohman]=[yale.edu" To: CCL Subject: CCL: CCL and Google Base Message-Id: <-29981-051116164805-1768-SyWYTT1KPiFQ4gR8sXBuvQ-*-server.ccl.net> X-Original-From: Ivan Tubert-Brohman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 16 Nov 2005 16:09:15 -0500 MIME-Version: 1.0 Sent to CCL by: Ivan Tubert-Brohman [ivan.tubert-brohman_+_yale.edu] Matt Thompson thompsma~!~jilau1.colorado.edu wrote: > Sent to CCL by: Matt Thompson [thompsma(!)jilau1.colorado.edu] > This is sort of a meta-question, but I thought I'd ask the list what, if > anything, you think we could do with Google Base?: > > http://base.google.com > > I can imagine many things could be added to it (basis sets, PES, &c.) > depending on how well the service can handle that data, but many of > those already have a database in one place or another. I suppose the > best thing would be if some of that data could be bulk-uploaded for easy > searching (like many here, I'd guess, I keep a folder of bookmarks that > has EMSL, the NIST databases, et al, but one central, easily searchable > location would be nice). Just for fun, I added an entry on ethane that includes its heat of formation. But I'm not convinced that google base is the ideal repository for a thermochemistry database... Cheers, Ivan From owner-chemistry@ccl.net Wed Nov 16 19:31:01 2005 From: "Wright, Terry (MDL US) T.Wright],[mdl.com" To: CCL Subject: CCL: FW: Call for Papers: Symposium on De novo design and synthetic ac cessibility at the ACS Meeting in Atlanta, GA, USA on March 26-30, 2006 Message-Id: <-29982-051116191051-10429-cPHtuNqf+Opiw+0j+Sy6nw- -server.ccl.net> X-Original-From: "Wright, Terry (MDL US)" Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C5EB0B.49214F7A" Date: Thu, 17 Nov 2005 00:10:37 -0000 MIME-Version: 1.0 Sent to CCL by: "Wright, Terry (MDL US)" [T.Wright[a]mdl.com] This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C5EB0B.49214F7A Content-Type: text/plain Symposium on De novo design and synthetic accessibility at the ACS Meeting in Atlanta, GA, USA on March 26-30, 2006 Several inroads have been made to the design of novel molecules as potential leads for new drugs. These methods may be either based on a knowledge of the 3D structure of the target protein and its binding pocket or may rest on an analysis of a series of ligands of the protein. The molecules thus designed have quite different complexity and thus an estimate on how easy - or difficult - their synthesis might be is of paramount importance for the medicinal chemist. The symposium intends to show the present state of affairs both in the de novo design of lead structures and in methods for estimating the synthetic accessibility of organic structures. If you are interested in presenting a contribution to this symposium please contact Johnny Gasteiger Computer-Chemie-Centrum University Erlangen-Nuremberg Naegelsbachstr. 25 91052 Erlangen Germany Gasteiger,+,chemie.uni-erlangen.de For submission of a proposal you should use the OASYS system at http://oasys.acs.org/acs/231nm/cinf/papers/index.cgi ------_=_NextPart_001_01C5EB0B.49214F7A Content-Type: text/html

 

Symposium on

  De novo design and synthetic accessibility at the ACS Meeting in Atlanta, GA, USA on March 26-30, 2006

 

Several inroads have been made to the design of novel molecules as potential leads for new drugs. These methods may be either based on a knowledge of the 3D structure of the target protein and its binding pocket or may rest on an analysis of a series of ligands of the protein.

The molecules thus designed have quite different complexity and thus an estimate on how easy - or difficult - their synthesis might be is of paramount importance for the medicinal chemist. The symposium intends to show the present state of affairs both in the de novo design of lead structures and in methods for estimating the synthetic accessibility of organic structures.

 

If you are interested in presenting a contribution to this symposium please contact

  Johnny Gasteiger

  Computer-Chemie-Centrum

  University Erlangen-Nuremberg

  Naegelsbachstr. 25

  91052 Erlangen

  Germany

  Gasteiger,+,chemie.uni-erlangen.de

 

For submission of a proposal you should use the OASYS system at

 

 

 

http://oasys.acs.org/acs/231nm/cinf/papers/index.cgi

 

 

 

------_=_NextPart_001_01C5EB0B.49214F7A-- From owner-chemistry@ccl.net Wed Nov 16 22:18:00 2005 From: "Fiona Case fhcase%x%hotmail.com" To: CCL Subject: CCL: Dynamics error Message-Id: <-29983-051116214533-17115-ewP6+t5sa4wd4z+6VdIvMg=-=server.ccl.net> X-Original-From: "Fiona Case" Content-Type: text/plain; format=flowed Date: Wed, 16 Nov 2005 20:58:15 -0500 Mime-Version: 1.0 Sent to CCL by: "Fiona Case" [fhcase[a]hotmail.com] Hi Ramesh, Take a look at your starting structure. This error message is telling you that there is a huge difference in energy (like the amount of energy in a bomb) in one step of the dynamics. Your structure probably contains atoms that are on top of each other - or some other serious problem. You night try running a few steps of minimization before starting dynamics. But, check your starting structure first. Fiona ----Original Message Follows---- > From: "ramesh r ramesh_ass%%yahoo.co.in" Reply-To: "CCL Subscribers" To: "Case, Fiona " Subject: CCL: Dynamics error Date: Tue, 15 Nov 2005 15:16:48 -0500 Sent to CCL by: ramesh r [ramesh_ass- -yahoo.co.in] --0-1232915468-1132079629=:58263 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit dear all, I am getting an error when i ran Dynamics using InsightII/Discover. ERROR: "error: dynamics: energy difference between sucessive steps in dynamics is greater than the user defined variable DEVIATION, 10000.000 invoked from within" I increased the deviation in from 5000.00 to 10000.00 upto 20000.00, still same error. do somebody help me out, thanks in advance regards sincerely, ramesh --------------------------------- Enjoy this Diwali with Y! India Click here --0-1232915468-1132079629=:58263 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
dear all,
I am getting an error when i ran Dynamics using InsightII/Discover.
ERROR:
"error: dynamics: energy difference between sucessive steps in dynamics is greater than the user defined variable DEVIATION, 10000.000 invoked from within" 
 
I increased the deviation in from 5000.00 to 10000.00 upto 20000.00, still same error.
 
do somebody help me out,
 
thanks in advance
 
regards   
sincerely,
ramesh

Enjoy this Diwali with Y! India Click here --0-1232915468-1132079629=:58263--http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt