From ccl@www.ccl.net Mon Oct 14 10:15:08 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id KAA23028; Mon, 14 Oct 1996 10:13:02 -0400 (EDT) Received: from beba.cesnet.cz for strajbl@silicon.karlov.mff.cuni.cz by bedrock.ccl.net (8.8.0/950822.1) id KAA19986; Mon, 14 Oct 1996 10:12:52 -0400 (EDT) Received: from ns.karlov.mff.cuni.cz (ns.karlov.mff.cuni.cz [193.84.60.3]) by beba.cesnet.cz with SMTP id QAA22135 (8.6.12/IDA-1.6 for ); Mon, 14 Oct 1996 16:12:31 +0200 Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa14938; 14 Oct 96 16:07 MESZ Received: by silicon.karlov.mff.cuni.cz (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@ccl.net id QAA05558; Mon, 14 Oct 1996 16:14:59 -0700 Date: Mon, 14 Oct 1996 16:14:59 -0700 From: Marek Strajbl Message-Id: <199610142314.QAA05558@silicon.karlov.mff.cuni.cz> To: CHEMISTRY@ccl.net Subject: archive entries in g94 output Dear CCL members, I can't make out for which orientation are archive entries (such as force constants, dipole derivatives, ...) in g94 output valid. In fact, the orientation that I got in archive does match nor z-matrix neither standard orientation. I have troubles when trying to use these data (tetrahydrofuran : #blyp/6-31g*/opt/freq) as input for programs performing vibrational analysis. Any hints or comments? Best regards, Marek -- Marek Strajbl Institute of Physics phone: (+422) 2191-1343 Ke Karlovu 5, Praha 2 fax: (+422) 29 67 64 121 16, CZ From GOMIDE@fapq.fapesp.br Mon Oct 14 14:14:45 1996 Received: from fapq.fapesp.br for GOMIDE@fapq.fapesp.br by www.ccl.net (8.8.0/950822.1) id NAA24462; Mon, 14 Oct 1996 13:43:30 -0400 (EDT) Date: Mon, 14 Oct 1996 15:43 BDB (-0200 C) From: gomide@fapq.fapesp.br Subject: Warning - possibly undelivered mail. Sender: Alberto Courrege Gomide 11-837-0311 x247 To: chemistry@www.ccl.net Reply-to: gomide@fapq.fapesp.br Message-id: <6EDAB68880002C94@fapq.fapesp.br> X-Envelope-to: chemistry@www.ccl.net X-VMS-To: IN%"cclpost " References: ANSP Network HEPnet SPAN Bitnet Internet gateway Comments: @FAPQ.FAPESP.BR - @FAPQ%FPSP.HEPNET - @BRFAPQ.BITNET - .BR gateway TAGBOHSTBH BRFUEM [k˙–MAILER š&bMGATEWAY MAIL MAILER BRFUEPG KOVALECH QU_MAIL BRFUEPG KOVALECH 50 W=KOVALECH  Received: from www.ccl.net by phem3.acs.ohio-state.edu (PMDF V4.2-13   #5888) id <01IAAOLIOWN48WYHSN@phem3.acs.ohio-state.edu>; Sat,   5 Oct 1996 20:15:32 EDT  Received: for chemistry-request@www.ccl.net by www.ccl.net   (8.7.5/950822.1) id TAA00559; Sat, 5 Oct 1996 19:15:12 -0400 (EDT)  Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by   www.ccl.net (8.7.5/950822.1) id SAA00467; Sat,   5 Oct 1996 18:40:35 -0400 (EDT)  Received: (from genghis@localhost) by darkwing.uoregon.edu (8.7.6/8.7.3) id   PAA18101; Sat, 5 Oct 1996 15:40:34 -0700 (PDT)  Date: Sat, 05 Oct 1996 15:40:34 -0700 (PDT)  From: Dale Braden  Subject: CCL:G:ab initio questions  Sender: Computational Chemistry List  To: cclpost  Errors-to: ccl@www.ccl.net  Message-id:  X-Envelope-to: KOVALECH@BRFUEPG.BITNET  Content-transfer-encoding: 7BIT  Precedence: bulk    Dear CCL,    I would like to post two questions about ab initio computations.    1) The output of a frequency calculation normally includes the  mass-weighted nuclear displacements for each normal mode, along with the  reduced mass. Does anyone know how to calculate the *absolute* nuclear  displacements, given the kind of data available from a frequency  calculation by, for example, Gaussian 94?    2) In looking through the literature on calculations for organometallic  complexes, I have noticed that polarization functions are often NOT added  to the basis set for the transition metal, although they are always added  to first-row atoms. Furthermore, for anionic systems, diffuse functions  will be added only to the basis set used for the ligand atoms, but not to  that for the metal. Now, perhaps calculations using such basis sets will  agree well with experiment, but wouldn't this be fortuitous, since the  basis set is unbalanced? Do the readers agree with the above practice?    I shall promptly summarize all responses.    Thank you,    Dale Braden  Department of Chemistry  University of Oregon  Eugene, OR 97402  genghis@darkwing.uoregon.edu    -------This is added Automatically by the Software--------  -- Original Sender Envelope Address: genghis@darkwing.uoregon.edu  -- Original Sender From: Address: genghis@darkwing.uoregon.edu  CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator  MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73  Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search   Web: http://www.ccl.net/chemistry.html   From GOMIDE@fapq.fapesp.br Mon Oct 14 18:14:48 1996 Received: from fapq.fapesp.br for GOMIDE@fapq.fapesp.br by www.ccl.net (8.8.0/950822.1) id RAA07567; Mon, 14 Oct 1996 17:43:09 -0400 (EDT) Date: Mon, 14 Oct 1996 15:34 BDB (-0200 C) From: gomide@fapq.fapesp.br Subject: Warning - possibly undelivered mail. Sender: Alberto Courrege Gomide 11-837-0311 x247 To: chemistry@www.ccl.net Reply-to: gomide@fapq.fapesp.br Message-id: <6DB22C8820002D22@fapq.fapesp.br> X-Envelope-to: chemistry@www.ccl.net X-VMS-To: IN%"chemistry@www.ccl.net" References: ANSP Network HEPnet SPAN Bitnet Internet gateway Comments: @FAPQ.FAPESP.BR - @FAPQ%FPSP.HEPNET - @BRFAPQ.BITNET - .BR gateway TAGBOHSTBH BRFUEM [m[ăMAILER &bM%GATEWAY MAIL MAILER BRFUEPG KOVALECH QU_MAIL BRFUEPG KOVALECH 50 W=KOVALECH  Received: from www.ccl.net by phem3.acs.ohio-state.edu (PMDF V4.2-13   #5888) id <01IACJS4SW008WYMXF@phem3.acs.ohio-state.edu>; Mon,   7 Oct 1996 04:19:40 EDT  Received: for chemistry-request@www.ccl.net by www.ccl.net   (8.7.5/950822.1) id DAA08028; Mon, 7 Oct 1996 03:37:21 -0400 (EDT)  Received: from hermes.fundp.ac.be for ooms@couperin.scf.fundp.ac.be by   www.ccl.net (8.7.5/950822.1) id CAA04317; Mon,   7 Oct 1996 02:33:25 -0400 (EDT)  Received: from couperin.scf.fundp.ac.be by hermes.fundp.ac.be;   (5.65v3.2/1.1.8.2/14Dec95-0443PM) id AA15855; Mon, 7 Oct 1996 07:36:50 +0100  Received: from cms-mac5.scf.fundp.ac.be by couperin.scf.fundp.ac.be (AIX   3.2/UCB 5.64/4.03) id AA20248; Mon, 7 Oct 1996 07:32:25 +0100  Date: Mon, 07 Oct 1996 08:41:20 +0100  From: ooms@couperin.scf.fundp.ac.be (ooms)  Subject: CCL:G:CUBE/VISUALIZATION  Sender: Computational Chemistry List  To: chemistry@www.ccl.net  Errors-to: ccl@www.ccl.net  Message-id:  X-Envelope-to: KOVALECH@BRFUEPG.BITNET  Content-transfer-encoding: 7BIT  Precedence: bulk    Dear CCL,    I would like to visualize the CUBE output files from a gaussian94 with  InsightII (Biosym/MSI). Does anybody have information on the .grd file  format or on freeware programs who can do this ?  Thanking you in advance  Fred    ---------------------------------------  Ooms Frederic  Faculte Universitaire Notre-Dame de la Paix  Laboratoire de Chimie Moleculaire Structurale  Rue de Bruxelles 61  B-5000 Namur (BELGIUM)  Tel : 32(81) 724569 - Fax : 32(81) 724530  e-mail :ooms@scf.fundp.ac.be        -------This is added Automatically by the Software--------  -- Original Sender Envelope Address: ooms@couperin.scf.fundp.ac.be  -- Original Sender From: Address: ooms@couperin.scf.fundp.ac.be  CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator  MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73  Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search   Web: http://www.ccl.net/chemistry.html