From chemistry-request@server.ccl.net Tue Nov 7 15:47:50 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA09663 for ; Tue, 7 Nov 2000 15:47:50 -0500 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JW9IMGR7O8008YV3@trentu.ca> for chemistry@ccl.net; Tue, 7 Nov 2000 15:47:43 EST Date: Tue, 07 Nov 2000 15:52:44 -0500 From: elewars Subject: Re: Number of isomers of alkanes To: chemistry@ccl.net Message-id: <3A086B9C.E8F4E903@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en References: Hello, There is only a _recursive_ formula: to calc N(n) (the number of isomers N for n carbons) you have to know N for n-1 carbons. Knowing N for CH4 you can calculate N for C2H6, C3H8, etc. The mathematics comes from tree theory, a branch of combinatorial analysis. E. Lewars ==== dido dido2 wrote: > Can you tell me the formula for determination number of isomers according to > number of carbon atoms at alkanes?? > please > _________________________________________________________________________ > Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. > > Share information about yourself, create your own public profile at > http://profiles.msn.com. > > -= 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 Nov 7 21:41:47 2000 Received: from songsim.cuk.ac.kr ([203.229.207.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA11548 for ; Tue, 7 Nov 2000 21:41:44 -0500 Received: from songsim.cuk.ac.kr ([210.179.239.118]) by songsim.cuk.ac.kr (8.9.3/8.9.3) with ESMTP id LAA11151 for ; Wed, 8 Nov 2000 11:41:19 +0900 (KST) Sender: young@songsim.cuk.ac.kr Message-ID: <38272767.4C52A42E@songsim.cuk.ac.kr> Date: Mon, 08 Nov 1999 11:41:29 -0800 From: young Organization: The Catholic University of Korea X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: chemistry@ccl.net Subject: GROMACS compiling Content-Type: text/plain; charset=iso-2022-kr Content-Transfer-Encoding: 7bit Hi CCLers... I compiled GROMACS in my computer but some errors were detected and only three bynaries were produced. My computer is SGI IRIX6.2 R5000 (INDY). I read the Readme.html and tried to compile as it said. And I tried to correct the R5000 compiled error as Readme, too. Could you tell me what is wrong...? Error message was followed... cc -n32 -r5000 -mips4 -O3 -OPT:IEEE_arithmetic=3 -OPT:rsqrt=ON -SWP:loop_overhead -INLINE:=ON -LNO:opt=1 -LNO:ou_further=3 -OPT:Olimit=0:roundoff=3:alias=typed -fullwarn -woff 1174 -D_s5k_ -DHAVE_IDENT -D__INLINE_INTRINSICS -DHAVE_STRDUP -D_SGI_ -DHAVE_STRCASECMP -DSIMPLEWATER -DHAVE_MOTIF -DUSEF/error ...skipping ld32: ERROR 33: Unresolved text symbol "fftw_hc2hc_backward_generic" -- 1st referenced by /usr3/MD/GROMACS/lib/s5k/libfftw.s5k.a(rplanner.o). ld32: ERROR 33: Unresolved text symbol "fftw_hc2hc_forward_generic" -- 1st referenced by /usr3/MD/GROMACS/lib/s5k/libfftw.s5k.a(rplanner.o). ld32: INFO 60: Output file removed because of error. make[1]: *** [mdrun] Error 2 make[1]: Leaving directory `/usr3/MD/GROMACS/src/kernel' make[1]: Entering directory `/usr3/MD/GROMACS/src/tools' echo "No library in tools" No library in tools cc -L/usr3/MD/GROMACS/lib/s5k -n32 -r5000 -mips4 -o g_disre g_disre.o -Bstatic -lmd.s5k -lgmx.s5k -lfftw.s5k -Bdynamic -lm -lXm -lXt -lX11 ld32: ERROR 33: Unresolved text symbol "fftw_hc2hc_backward_generic" -- 1st referenced by /usr3/MD/GROMACS/lib/s5k/libfftw.s5k.a(rplanner.o). ld32: ERROR 33: Unresolved text symbol "fftw_hc2hc_forward_generic" -- 1st referenced by /usr3/MD/GROMACS/lib/s5k/libfftw.s5k.a(rplanner.o). ld32: INFO 60: Output file removed because of error. make[1]: *** [g_disre] Error 2 make[1]: Leaving directory `/usr3/MD/GROMACS/src/tools' make[1]: Entering directory `/usr3/MD/GROMACS/src/ngmx' echo "No library in ngmx" No library in ngmx cc -L/usr3/MD/GROMACS/lib/s5k -n32 -r5000 -mips4 -o ngmx ngmx.o xutil.o xmb.o x11.o xdlghi.o fgrid.o xdlgitem.o popup.o pulldown.o xdlg.o manager.o buttons.o nmol.o nleg.o dialogs.o logo.o filter.o molps.o -lgmx.s5k -lm -lXm -lXt -lX11 cc -L/usr3/MD/GROMACS/lib/s5k -n32 -r5000 -mips4 -o xrama xrama.o xutil.o xmb.o x11.o xdlghi.o fgrid.o xdlgitem.o popup.o pulldown.o xdlg.o manager.o buttons.o nmol.o nleg.o dialogs.o logo.o filter.o molps.o -lgmx.s5k -lm -lXm -lXt -lX11 cc -L/usr3/MD/GROMACS/lib/s5k -n32 -r5000 -mips4 -o highway highway.o xutil.o xmb.o x11.o xdlghi.o fgrid.o xdlgitem.o popup.o pulldown.o xdlg.o manager.o buttons.o nmol.o nleg.o dialogs.o logo.o filter.o molps.o -lgmx.s5k -lm -lXm -lXt -lX11 cd /usr3/MD/GROMACS/bin/s5k ; /bin/rm -f ngmx xrama highway chmod 755 ngmx xrama highway mv ngmx xrama highway /usr3/MD/GROMACS/bin/s5k make[1]: Leaving directory `/usr3/MD/GROMACS/src/ngmx' local: Does not exist make[1]: Entering directory `/usr3/MD/GROMACS/src' \mkdir -p /usr3/MD/GROMACS/bin/s5k /usr3/MD/GROMACS/lib/s5k; cd include; /usr3/Util/make-3.79.1/make oclean; cd ..; cd gmxlib; /usr3/Util/make-3.79.1/make oclean; cd ..; cd mdlib; /usr3/Util/make-3.79.1/make oclean; cd ..; cd fftw; /usr3/Util/make-3.79.1/make oclean; cd ..; cd kernel; /usr3/Util/make-3.79.1/make oclean; cd ..; cd tools; /usr3/Util/make-3.79.1/make oclean; cd ..; cd ngmx; /usr3/Util/make-3.79.1/make oclean; cd ..; make[2]: Entering directory `/usr3/MD/GROMACS/src/include' rm -f *~ #*# make[2]: Leaving directory `/usr3/MD/GROMACS/src/include' make[2]: Entering directory `/usr3/MD/GROMACS/src/gmxlib' / ...skipping ld32: ERROR 33: Unresolved text symbol "fftw_hc2hc_backward_generic" -- 1st referenced by /usr3/MD/GROMACS/lib/s5k/libfftw.s5k.a(rplanner.o). ld32: ERROR 33: Unresolved text symbol "fftw_hc2hc_forward_generic" -- 1st referenced by /usr3/MD/GROMACS/lib/s5k/libfftw.s5k.a(rplanner.o). ld32: INFO 60: Output file removed because of error. make[2]: *** [mdrun] Error 2 Bye... 11. 8 young -- ================================= Jee-Young Lee The Catholic University of Korea Department of Chemistry Ph.D candidate TEL. +82-32-3403-674 ================================= From chemistry-request@server.ccl.net Wed Nov 8 07:27:31 2000 Received: from jerry.kfunigraz.ac.at (GIGAJERRY.kfunigraz.ac.at [143.50.55.161]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA14788 for ; Wed, 8 Nov 2000 07:27:30 -0500 Received: from tom.kfunigraz.ac.at (mc_tom [10.10.1.160]) by jerry.kfunigraz.ac.at (8.9.3/8.9.3) with ESMTP id NAA14504 for ; Wed, 8 Nov 2000 13:27:19 +0100 (MET) Received: from kfunigraz.ac.at (BPCH96.kfunigraz.ac.at [143.50.46.26]) by tom.kfunigraz.ac.at (8.9.3/8.9.3) with ESMTP id NAA20444 for ; Wed, 8 Nov 2000 13:27:15 +0100 (MET) Message-ID: <3A094684.31591FFC@kfunigraz.ac.at> Date: Wed, 08 Nov 2000 13:26:44 +0100 From: Karl Gruber Organization: Institute of Chemistry - Structural Biology, KFU Graz X-Mailer: Mozilla 4.73 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Looking for GRID Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I am looking for the program GRID by Peter Goodford. I found a couple of answers to the same inquiry in the CCL archives but the information given there does not seem to be valid anymore. Specifically, I tried to contact Henrietta Elton at Molecular Discovery Ltd., but the fax machine with the number +44-993-830966 appears to be non-existent. Is the program still available at all? Who should I contact? Am I just not able to operate a fax machine properly? Apart from that, are there other (preferably free for academics) programs around that can be used for similar purposes? Many thanks in advance! Karl --------------------------------------------------------------------- Karl Gruber Institute of Chemistry -- Structural Biology KFU Graz Heinrichstrasse 28 e-mail: karl.gruber@kfunigraz.ac.at A-8010 Graz phone: (+43 316) 380-5483 AUSTRIA fax: (+43 316) 380-9850 --------------------------------------------------------------------- From chemistry-request@server.ccl.net Wed Nov 8 08:48:16 2000 Received: from cs1.fta-berlin.de (root@cs1.FTA-Berlin.de [194.25.98.134]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA15118 for ; Wed, 8 Nov 2000 08:48:16 -0500 Received: from langmuir.aca-berlin.de (hofmann@langmuir.ACA-Berlin.de [141.16.16.120]) by cs1.fta-berlin.de (8.9.3/8.9.3) with ESMTP id OAA30519 for ; Wed, 8 Nov 2000 14:48:03 +0100 Date: Wed, 8 Nov 2000 14:53:00 +0100 (CET) From: Alexander Hofmann To: chemistry@ccl.net Subject: MARVIN - examples needed Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello together, is there somebody who has got experience with MARVIN 2.00 (beta 2) and may provide one (ore more) input example(s)? It seems that the manual example did not work. Thank you in advance Alex --- Dr. Alexander Hofmann Institut fuer Angewandte Chemie Berlin-Adlershof e.V. Richard-Willstaetter-Str. 12 D-12489 Berlin hofmann@aca-berlin.de Tel.: +49-30-6392-4408 Fax.: +49-30-6392-4350 http://www.aca-berlin.de PGP-Private key: http://www.uni-leipzig.de/~quant/hofmann/alexander.hofmann.pubkey.asc From chemistry-request@server.ccl.net Wed Nov 8 10:13:05 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA15692 for ; Wed, 8 Nov 2000 10:13:04 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id KAA31841; Wed, 8 Nov 2000 10:12:50 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 08 Nov 2000 10:12:16 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G3P00D3BORM4B@lvlmail.unitedcatalysts.com>; Wed, 08 Nov 2000 10:09:22 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id <48D90DSX>; Wed, 08 Nov 2000 10:12:41 -0500 Content-return: allowed Date: Wed, 08 Nov 2000 10:12:41 -0500 From: "Shobe, Dave" Subject: RE: Number of isomers of alkanes To: "'elewars'" , chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629D638689@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id KAA15693 Anyone know the recursive formula? Is it complicated? --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com -----Original Message----- From: elewars [mailto:elewars@trentu.ca] Sent: Tuesday, November 07, 2000 3:53 PM To: chemistry@ccl.net Subject: CCL:Number of isomers of alkanes Hello, There is only a _recursive_ formula: to calc N(n) (the number of isomers N for n carbons) you have to know N for n-1 carbons. Knowing N for CH4 you can calculate N for C2H6, C3H8, etc. The mathematics comes from tree theory, a branch of combinatorial analysis. E. Lewars ==== dido dido2 wrote: > Can you tell me the formula for determination number of isomers according to > number of carbon atoms at alkanes?? > please > _________________________________________________________________________ > Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. > > Share information about yourself, create your own public profile at > http://profiles.msn.com. > -= 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 Wed Nov 8 12:02:39 2000 Received: from info.cyf-kr.edu.pl (root@info.cyf-kr.edu.pl [149.156.4.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA16208 for ; Wed, 8 Nov 2000 12:02:37 -0500 Received: from kinga.cyf-kr.edu.pl (IDENT:4119@kinga.cyf-kr.edu.pl [149.156.2.32]) by info.cyf-kr.edu.pl (8.9.3/8.9.3) with ESMTP id SAA00573; Wed, 8 Nov 2000 18:01:50 +0100 (MET) Received: (from mykrol@localhost) by kinga.cyf-kr.edu.pl (8.9.3/8.9.3) id SAA26599; Wed, 8 Nov 2000 18:01:43 +0100 (MET) Date: Wed, 8 Nov 2000 18:01:42 +0100 (MET) From: Marcin Krol To: cc: Subject: Diazo dyes in CHARMM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I want to simulate diazo dyes and their interactions with proteins in CHARMM using academic, all atom forcefield. I built RTF file for my diazo dye and chose atom types that I thought fitted 'well' with my structure. However, I could not find proper atom types for sulphur in SO3H- and nitrogen in -N=N- and so on. Moreover, there were 'missing paramters'. So I used Quanta and got all atom types and missing paramters given by Parameter Chooser. However, these atom types and parameters belong to QUANTA_CHARMm forcefield. Is it safe to take them to academic par22 FF? I'm afraid it isn't. Maybe someone has parameters for diazo dyes in par22, or maybe someone can tell me how to transform parameters from CHARMm (Quanta) to CHARMM (academic)? How can I get parameters in another way? I know I'm asking a generic question, so I'd be also grateful if you could refer me to a good book/article about parametrization process for small ligand molecules. Thanks in advance Marcin Krol From chemistry-request@server.ccl.net Wed Nov 8 12:58:00 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA16434 for ; Wed, 8 Nov 2000 12:57:59 -0500 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JWAQYL0WSC009AA5@trentu.ca> for chemistry@ccl.net; Wed, 8 Nov 2000 12:57:21 EST Date: Wed, 08 Nov 2000 13:02:22 -0500 From: elewars Subject: FRIEDRICH HUND, LONGUET-HIGGINS To: chemistry@ccl.net Message-id: <3A09952E.1559B3AA@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en 2000 Wed Nov 8 Hello, (I turn to CCL after being unable to find this info' elesewhere): Where did Friedrich Hund get his doctorate (not his _Habilitation_)? When and where did Longuet-Higgins die? Thanks very much. E. Lewars ===== From chemistry-request@server.ccl.net Wed Nov 8 15:06:01 2000 Received: from mail.rpi.edu (root@mail.rpi.edu [128.113.100.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA17006 for ; Wed, 8 Nov 2000 15:06:01 -0500 Received: from curtp5 (curtp5.chem.rpi.edu [128.113.21.59]) by mail.rpi.edu (8.9.3/8.9.3) with SMTP id PAA317304 for ; Wed, 8 Nov 2000 15:06:01 -0500 Message-ID: <3A09B198.1C45@rpi.edu> Date: Wed, 08 Nov 2000 15:03:36 -0500 From: "Curt M. Breneman" Reply-To: brenec@rpi.edu Organization: RPI Department of Chemistry X-Mailer: Mozilla 3.02 (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Reminder: AI in COMP Chem Symposium: San Diego Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear COMP Chem enthusiasts: This is just a reminder that the deadline for COMP Division abstract submissions for the San Diego ACS meeting is coming nearer...(November 13th). Another Reminder: ARTIFICIAL INTELLIGENCE IN COMPUTATIONAL CHEMISTRY SYMPOSIUM The ACS Division of Computers in Chemistry is sponsoring a symposium on the use of Artificial Intelligence in Computational Chemistry at the Spring ACS meeting in San Diego, CA. Presentations covering all uses of machine intelligence in computational chemistry will be welcomed, including machine learning, SVM, GA or Neural Network model building, Evolutionary Computing, ADME screening or datamining. For further information, please contact me at brenec@rpi.edu. Abstract submission should be made through the ACS OASys system at http://oasys.acs.org/oasys.htm Curt Breneman RPI Chemistry COMP Treasurer (p.s. Your submissions are welcome!) From chemistry-request@server.ccl.net Wed Nov 8 16:51:21 2000 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA17532 for ; Wed, 8 Nov 2000 16:51:21 -0500 Received: from mail.chem.tamu.edu ([165.91.177.236]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu for ; Wed, 8 Nov 2000 16:01:52 -0600 Sender: fan@mail.chem.tamu.edu (Huajun Fan) Message-ID: <3A09CB1E.12AD0F7B@mail.chem.tamu.edu> Date: Wed, 08 Nov 2000 15:52:30 -0600 From: Huajun Fan X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 CC: Computational Chemistry List Subject: change basis set in G98 References: <200002021631.RAA12248@rs5.thch.uni-bonn.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi everybody Can I use "guess=read" in route when changing basis set for an atom from one basis set to another? Will that cause any trouble when G98 read the wavefunction to the current geometry? For example: ---first input--- %Chk=first.chk %Mem=256MB %nproc=2 # b3lyp/gen opt 0 1 A 0. 0. 0. B 0. 1. 0. C 0. 0. 1. A 0 3-21G **** B 0 3-21G **** C 0 3-21G **** ---second input--- %Chk=first.chk %Mem=256MB %nproc=2 # b3lyp/gen opt guess=read geom=checkpoint 0 1 A 0 3-21G **** B 0 6-311G** **** C 0 3-21G **** Since 3-21G is different than 6-311G**, will G98 read the wavefunction right? How guess=read was handled by G98? Can I do the same thing if I used 6-311G** for B atom first, then in the second calc. using 3-21G? Many thanks. huajun From chemistry-request@server.ccl.net Wed Nov 8 20:28:18 2000 Received: from cougar.it.wsu.edu (root@cougar.it.wsu.edu [134.121.1.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA18388 for ; Wed, 8 Nov 2000 20:28:17 -0500 Received: from ucis (ucis.chem.wsu.edu [134.121.41.180]) by cougar.it.wsu.edu (8.9.3/8.9.3) with SMTP id RAA03998; Wed, 8 Nov 2000 17:28:12 -0800 (PST) Message-ID: <002001c049ec$51683ff0$b4297986@chem.wsu.edu> From: "Phillip D. Matz" To: "Huajun Fan" Cc: "Computational Chemistry List" References: <200002021631.RAA12248@rs5.thch.uni-bonn.de> <3A09CB1E.12AD0F7B@mail.chem.tamu.edu> Subject: Re: CCL:change basis set in G98 Date: Wed, 8 Nov 2000 17:28:09 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 Hi! This will work for Hartree-Fock SCF wave functions, I do not know about DFT SCF wave functions. A Hartree-Fock SCF wave function converged for a particular basis set(s) stored in a checkpoint file can be used as a guess for a future Hartree-Fock SCF convergence with a different basis set(s) on the same molecule. This is not the case for CIS (configuration interaction). Respectfully, Phillip Matz ----- Original Message ----- From: "Huajun Fan" Cc: "Computational Chemistry List" Sent: Wednesday, November 08, 2000 1:52 PM Subject: CCL:change basis set in G98 > Hi everybody > > Can I use "guess=read" in route when changing basis set for an > atom from one basis set to another? Will that cause any trouble > when G98 read the wavefunction to the current geometry? For > example: > > ---first input--- > %Chk=first.chk > %Mem=256MB > %nproc=2 > # b3lyp/gen opt > > 0 1 > A 0. 0. 0. > B 0. 1. 0. > C 0. 0. 1. > > A 0 > 3-21G > **** > B 0 > 3-21G > **** > C 0 > 3-21G > **** > > > ---second input--- > %Chk=first.chk > %Mem=256MB > %nproc=2 > # b3lyp/gen opt guess=read geom=checkpoint > > 0 1 > > A 0 > 3-21G > **** > B 0 > 6-311G** > **** > C 0 > 3-21G > **** > > Since 3-21G is different than 6-311G**, will G98 read the > wavefunction right? How guess=read was handled by G98? Can I do > the same thing if I used 6-311G** for B atom first, then in the > second calc. using 3-21G? > > Many thanks. > > huajun > > -= 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 > > > > >