From jkl@ccl.net Tue Sep 12 00:00:21 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id XAA25032; Mon, 11 Sep 1995 23:47:16 -0400 Received: from volvo.wavefun.com for hcj@mazda.wavefun.com by bedrock.ccl.net (8.6.10/950822.1) id XAA23906; Mon, 11 Sep 1995 23:47:14 -0400 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@ccl.net id AA00592; Mon, 11 Sep 95 20:47:19 -0700 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma000590; Mon Sep 11 20:47:07 1995 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@ccl.net id AA27529; Mon, 11 Sep 95 20:46:57 -0700 Date: Mon, 11 Sep 95 20:46:57 -0700 From: hcj@mazda.wavefun.com (Harry C. Johnson) Message-Id: <9509120346.AA27529@mazda.wavefun.com> To: guillem@gauss.uib.es Cc: chemistry@ccl.net In-Reply-To: <9509080940.AA15325@gauss.uib.es> (guillem@gauss.uib.es) Subject: Re: CCL:Molecular Similarity Reply-To: hcj@wavefun.com >>>>> "Pablo" == guillem writes: Pablo> I will like to know if there are any public-domain Pablo> (available by FTP) programs to do molecular similarity Pablo> studies on ACD (Available Chemical Directory) databases Pablo> from ISIS running on SGI platforms. I will also like to Pablo> receive any information on Molecular Similarity studies and Pablo> related software. Version 4.0 of Spartan now has a superpositioning/similarity analysis module. Feel free to drop me an e-mail note for more information. -Harry +-----------------------+------------------+-------------------------+ |Harry C. Johnson IV | ______________ | E-Mail: hcj@wavefun.com | |Computational Chemist | \ _________ / | Phone: (714)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (714)955-2118 | |18401 Von Karman | \ \\\\\/ | | |Suite 370 | \ \\/ | "Seems to me its all | |Irvine, CA 92715 | \/ | just chemistry" - RUSH | +-----------------------+------------------+-------------------------+ From mito@aqua.chem.nagoya-u.ac.jp Tue Sep 12 00:15:30 1995 Received: from aqua.chem.nagoya-u.ac.jp for mito@aqua.chem.nagoya-u.ac.jp by www.ccl.net (8.6.10/950822.1) id AAA25366; Tue, 12 Sep 1995 00:07:50 -0400 Received: (from mito@localhost) by aqua.chem.nagoya-u.ac.jp (8.6.9+2.4W/3.3Wb-94112516) id NAA04738; Tue, 12 Sep 1995 13:04:46 +0900 Date: Tue, 12 Sep 1995 13:04:46 +0900 From: Masakatsu Ito Message-Id: <199509120404.NAA04738@aqua.chem.nagoya-u.ac.jp> To: chemistry@www.ccl.net Subject: Passing MO coefficients to MOLPRO94? Dear Netters, I am wondering if there are somebody has tried to pass MO coefficients calculated by other program ( e.g. GAMESS ,G94 etc. ) to MOLPRO94 as an initial guess. I am trying to calculate the extensive CASSCF/MRCI wavefunctions with MOLPRO94 and have to calculate CASSCF wavefunction including the 33 valence orbitals. Since MOLPRO94 can not deal with the CASSCF of this size, I want to use CASSCF-MO calculated by G94 or GAMESS as one-particle basis functions in the MRCI wavefunction. I have read the user's manual and have recognized that we can not give the MO coefficients in the input file. So, I want to write MO coefficients into the dump file in the same way in which MOLPRO writes them. Any hints or information are greatly welcomed. Thanks in advance. Masakatsu Ito Department of Structual Molecular Science The Graduate University for Advanced Studies Tel 81(Japan)-52-789-3656 Fax 81(Japan)-52-789-3551 E-mail mito@aqua.chem.nagoya-u.ac.jp From Steven.Creve@chem.kuleuven.ac.be Tue Sep 12 03:15:25 1995 Received: from hartree.quantchem.kuleuven.ac.b for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.6.10/950822.1) id DAA27002; Tue, 12 Sep 1995 03:10:18 -0400 Received: by hartree.quantchem.kuleuven.ac.be id AA27654 (5.67b/IDA-1.5 for chemistry@www.ccl.net); Tue, 12 Sep 1995 09:10:19 +0100 Date: Tue, 12 Sep 1995 09:10:17 +0100 (NFT) From: Steven Creve To: Kristine Butcher Cc: chemistry@www.ccl.net Subject: Re: CCL:Amsterdam DF calcs on a Dec Alpha In-Reply-To: <9509112003.AA11312@robles.callutheran.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I think you should mail to karel.doclo@unifr.ch . I know that he is using ADF on a Dec Alpha, so try that. Steven From jkl@ccl.net Tue Sep 12 03:21:15 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id DAA26980; Tue, 12 Sep 1995 03:07:49 -0400 Received: from indigo2 for AFED@CHEM.UNI.WROC.PL by bedrock.ccl.net (8.6.10/950822.1) id DAA25369; Tue, 12 Sep 1995 03:07:45 -0400 Received: from [156.17.86.161] by indigo2 via SMTP (931110.SGI/930416.SGI) for chemistry@ccl.net id AA10848; Tue, 12 Sep 95 09:08:12 GMT Received: from ICHUWR/SMTPQueue by chem.uni.wroc.pl (Mercury 1.11); Tue, 12 Sep 95 9:07:06 +0100 Received: from Mailqueue by ICHUWR (Mercury 1.11); Tue, 12 Sep 95 9:06:43 +0100 From: "Adam Fedorowicz (AKOLL)" To: chemistry@ccl.net Date: Tue, 12 Sep 1995 09:06:37 GMT+1 Subject: Toshi-Fumi potential X-Pmrqc: 1 Priority: normal X-Mailer: Pegasus Mail v3.1 (R1) Message-Id: <72222E263B@chem.uni.wroc.pl> Hi Netters! I try to do MD in molten AgCl and solid Ag. I need parameters for Toshi-Fumi potential. Many thanks for your help. Adam Fedorowicz Institut of Chemistry Wroclaw, Poland Email: afed@chem.uni.wroc.pl From mito@aqua.chem.nagoya-u.ac.jp Tue Sep 12 05:00:26 1995 Received: from aqua.chem.nagoya-u.ac.jp for mito@aqua.chem.nagoya-u.ac.jp by www.ccl.net (8.6.10/950822.1) id EAA27770; Tue, 12 Sep 1995 04:59:48 -0400 Received: (from mito@localhost) by aqua.chem.nagoya-u.ac.jp (8.6.9+2.4W/3.3Wb-94112516) id RAA08150; Tue, 12 Sep 1995 17:56:41 +0900 Date: Tue, 12 Sep 1995 17:56:41 +0900 From: Masakatsu Ito Message-Id: <199509120856.RAA08150@aqua.chem.nagoya-u.ac.jp> To: chemistry@www.ccl.net Subject: Summary: Using valence double zeta basis in MOLPRO94. Dear Netters, I would like to thank everyone who send me advice and sample inputs as an example of how to define your owm primitives and contractions within the MOLPRO package. I am grad to know the www page http://www.emsl.pnl.gov:2080/forms/basisform.html where you can get the basis sets information easily. Here are the responses that I received so far: From: Stefan Schulz Subject: Re: CCL:Using valence double zeta basis in MOLPRO94? Date: Mon, 11 Sep 95 11:28:13 MESZ > Can somebody out there give me some advice or sample inputs as > an example of how to define your own primitives and contractions > within the MOLPRO94 package? I want to use Dunning/Hay "valence > double zeta" basis set (T.H.Dunning, Jr., P.J.Hay Chapter 1 in > "Methods of Electronic Structure Theory", H.F.Schaefer III, Ed. > Plenum Press, N.Y. 1977, pp 1-27). MOLPRO basis set library does not > include this basis set, so I have to define the primitives and > contractions. There is no example of this kind in the manual, > although the syntax for contracted set definitions is described > in chapter 10. > Thanks in advance. > Hi, a few weeks ago I ran into a similar problem. I was trying to use the 6-311++G(3df,3pd) basis as given by http://www.emsl.pnl.gov:2080/forms/basisform.html with the sodium-ammonia dimer. Here is the MOLPRO94 input for this basis. I hope this helps. Regards Stefan Schulz !------------------------------------------- ! Basis set specification ! BASIS 6-311++G(3df,3pd) !------------------------------------------- basis={s,Na,36166.40000000,5372.58000000,1213.21000000,339.62300000,109.55300000 ,38.77730000; c,1.6,0.00103200,0.00807100,0.04212900,0.16978900,0.51462100,0.37981700; s,Na, 38.77730000, 14.57590000, 5.26993000; c,1.3, 0.37476200, 0.57576900, 0.11293300; s,Na, 1.82777000; s,Na, 0.61994800; s,Na, 0.05724000; s,Na, 0.02404800; p,Na, 144.64500000, 33.90740000, 10.62850000, 3.82389000; c,1.4, 0.01148500, 0.08238300, 0.31965800, 0.70129500; p,Na, 1.44429000, 0.55262100; c,1.2, 0.63850600, 0.42536500; p,Na, 0.18872000; p,Na, 0.04650100; p,Na, 0.01628500; d,Na, 0.70000000; d,Na, 0.17500000; d,Na, 0.04375000; f,Na, 0.15000000; s,Na, 0.00760000; p,Na, 0.00760000; s,N,6293.48000000,949.04400000,218.77600000,63.69160000,18.82820000,2.720 23000; c,1.6,0.00196979,0.01496130,0.07350060,0.24893700,0.60246000,0.25620200; s,N,30.63310000,7.02614000,2.11205000; c,1.3,0.11190600,0.92166600,-0.00256919; p,N,30.63310000,7.02614000,2.11205000; c,1.3,0.03831190,0.23740300,0.81759200; s,N, 0.68400900; p,N, 0.68400900; s,N, 0.20087800; p,N, 0.20087800; d,N, 3.65200000; d,N, 0.91300000; d,N, 0.22825000; f,N, 1.00000000; s,N, 0.06390000; p,N, 0.06390000; s,H,33.86500000,5.09479000,1.15879000; c,1.3,0.02549380,0.19037300,0.85216100; s,H, 0.32584000; s,H, 0.10274100; p,H, 3.00000000; p,H, 0.75000000; p,H, 0.18750000; d,H, 1.00000000; s,H, 0.03600000} =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= | | Stefan Schulz | | sschulz@chemie.fu-berlin.de | FU Berlin - Theoretical Chemistry | | Tel. ++49/30/838 5384 (2351) | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Date: Mon, 11 Sep 1995 06:39:49 -0700 From: David Woon Apparently-To: mito@aqua.chem.nagoya-u.ac.jp text, H atom cc-pVDZ basis int; a1,H; sp,H,vdz;c; ! one of the ways to assign the cc-pVDZ set to H -;pri,0; ! print out the functions rhf;wf,1,1,1;accu,12 ! ERHF = -.49927840 int; a1,H; s,H,13.01,1.962,0.4446,0.122; ! the (4s) functions c,1.4,0.019685,0.137977,0.478148,0.501240; ! 1s orbital c,4.4,1.0; ! s correlation func. p,H,0.727; ! p polarization func. -;pri,0; rhf;wf,1,1,1;accu,12 ! ERHF = -.49927840 From: an@rschp1.anu.edu.au Received: by rschp1.anu.edu.au (1.37.109.8/16.2) id AA07954; Tue, 12 Sep 1995 17:55:25 +1000 Date: Tue, 12 Sep 1995 17:35:03 +1100 (EDT) Subject: CCL:Using valence double zeta basis in MOLPRO94? Ito san, an example is: C S 6311+2DF : 12 5 1.06 7.09 10.10 11.11 12.12 ---6-311+G(2df) from gaussian 92, Oct 93 4.56324000D+03 6.82024000D+02 1.54973000D+02 4.44553000D+01 1.30290000D+01 1.82773000D+00 2.09642000D+01 4.80331000D+00 1.45933000D+00 4.83456000D-01 1.45585000D-01 4.38000000D-02 1.96665000D-03 1.52306000D-02 7.61269000D-02 2.60801000D-01 6.16462000D-01 2.21006000D-01 1.14660000D-01 9.19999000D-01 -3.03068000D-03 1.00000000D+00 1.00000000D+00 1.00000000D+00 ______________________________________________________________________________ LINE1: atom symbol (C) type (s,p,d, etc) of basis function (S) title or label of the basis function (maximum 8 characters, I think) integer indicating number of primitives (12) integer indicating number of contractions (5) pairs of integers of the form: {number}.{number} (1.06, 7.09 etc): these pairs indicate the contractions, i.e the first contraction is made of the first 6 primitives (1.06), the second is made from primitives 7-9, etc. Contractions made of one primitive may be omitted. In other words pairs like 10.10, 11.11 can be omitted (and this is q good idea, because I think there are problems if line 1 is more than 80 characters long) LINE2: This is just a comment line LINE3-end: The exponents (12 in this case) FOLLOWED by the corresponding coefficients in tha above shown format (F16.8). (Coefficients equal to 1.0000000 can be omitted). cheers, ******************************************************************************* * * * Athanassios Nicolaides * * Postdoctoral Fellow * * Research School of Chemistry phone: 61-6-2493771 * * Australian National University fax: 61-6-2490750 * * Canberra, ACT 0200, AUSTRALIA e-mail: an@rschp1.anu.edu.au * * * ******************************************************************************* From byw@novo.dk Tue Sep 12 07:15:28 1995 Received: from sentry.novo.dk for byw@novo.dk by www.ccl.net (8.6.10/950822.1) id HAA28916; Tue, 12 Sep 1995 07:11:24 -0400 Received: from bach.novo.dk by sentry.novo.dk; (5.65/1.1.8.2/28Sep94-0345PM) id AA20696; Tue, 12 Sep 1995 13:09:46 +0200 Received: by bach (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@www.ccl.net id NAA07884; Tue, 12 Sep 1995 13:06:22 +0200 Date: Tue, 12 Sep 1995 13:06:22 +0200 From: byw@novo.dk (Robert Bywater) Message-Id: <199509121106.NAA07884@bach> To: CHEMISTRY@www.ccl.net Subject: unsubscribe unsubscribe ****************************** * * * Robert Bywater * * * * Biostructure Department * * NOVO NORDISK A/S * * * * DK-2880 BAGSVAERD Denmark * * * * email byw@novo.dk * * fax :: +45 4442 1400 * ****************************** From jkl@ccl.net Tue Sep 12 08:45:36 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA29821; Tue, 12 Sep 1995 08:35:59 -0400 Received: from gauss.uib.es for guillem@gauss.uib.es by bedrock.ccl.net (8.6.10/950822.1) id IAA26456; Tue, 12 Sep 1995 08:35:51 -0400 From: Received: by gauss.uib.es; id AA19129; Tue, 12 Sep 1995 14:33:57 +0100 Message-Id: <9509121333.AA19129@gauss.uib.es> To: chemistry@ccl.net Subject: Summary:NBO manual Date: Tue, 12 Sep 95 14:33:57 +0100 X-Mts: smtp Dear Netters, Regarding to my original request to the CCL: >I would like to know if somebody could share with me an electronic (text or >postcript) copy of the NBO manual (available via FTP or WWW). I have already >done a search into the CCL archive, but infortunately the copy that resides in: >/chemistry/software/SOURCES/FORTRAN/nbo/junk/nbo.txt has several pages >corrupted (from p.35 to p.61) and therefore is unreadable. The coordinator Jan Labanowski has created another text file called nbo1.txt. This one is now readable, and it resides in: gopher://www.ccl.net:73/00/software/SOURCES/FORTRAN/nbo/junk/nbo1.txt On the other hand, Gaussian Inc. can provide a hardcopy ($12.5) on request to info@gaussian.com. My thanks to Jan K. Labanowski for his help. G. Suner ------------------------------------------------------------------------ Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@gauss.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html From niels@medchem.dfh.dk Tue Sep 12 10:45:31 1995 Received: from danpost.uni-c.dk for niels@medchem.dfh.dk by www.ccl.net (8.6.10/950822.1) id KAA04448; Tue, 12 Sep 1995 10:42:04 -0400 Received: from medchem.dfh.dk (medchem.dfh.dk [130.225.177.15]) by danpost.uni-c.dk (8.6.4/8.6) with ESMTP id QAA18880 for <@danpost.uni-c.dk:CHEMISTRY@www.ccl.net>; Tue, 12 Sep 1995 16:41:53 +0200 Received: from [130.225.177.26] by medchem.dfh.dk via SMTP (940816.SGI.8.6.9/940406.SGI) for id QAA11462; Tue, 12 Sep 1995 16:50:52 +0200 Message-Id: <199509121450.QAA11462@medchem.dfh.dk> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 12 Sep 1995 16:43:52 +0200 To: CHEMISTRY@www.ccl.net From: niels@medchem.dfh.dk (Niels Skjærbæk) Subject: unsubscribe please unsubscribe Niels Skjaerbaek Royal Danish School of Pharmacy Department of Medicinal Chemistry Universitetsparken 2 DK-2100 Copenhagen Denmark tel +45 - 35 37 08 50 fax +45 - 35 37 22 09 niels@medchem.dfh.dk ######################################################################## Niels Skjaerbaek Royal Danish School of Pharmacy Department of Medicinal Chemistry Universitetsparken 2 DK-2100 Copenhagen Denmark tel +45 - 35 37 08 50 fax +45 - 35 37 22 09 niels@medchem.dfh.dk ######################################################################## From jkl@ccl.net Tue Sep 12 12:30:31 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA10147; Tue, 12 Sep 1995 12:25:11 -0400 Received: from weasel.chemie.fu-berlin.de for sschulz@chemie.fu-berlin.de by bedrock.ccl.net (8.6.10/950822.1) id MAA28998; Tue, 12 Sep 1995 12:25:07 -0400 Message-Id: <199509121625.MAA28998@bedrock.ccl.net> Received: by weasel.chemie.fu-berlin.de (1.37.109.16/16.2) id AA167173099; Tue, 12 Sep 1995 18:24:59 +0200 From: Stefan Schulz Subject: basis input MOLPRO94 To: chemistry@ccl.net Date: Tue, 12 Sep 95 18:24:58 MESZ X-Hpvue$Revision: 1.8 $ Mime-Version: 1.0 Content-Type: Message/rfc822 X-Vue-Mime-Level: 4 Mailer: Elm [revision: 70.85] Dear Netters, I have been playing around with MOLPRO94 quite a bit lately and ran into this problem: Suppose my molecule consists of Na,N,and H atoms and my basis input is given as basis={sp,Na,sto-3g;c; sp,N,sto-3g;c; (1) s,H,sto-3g;c;} If I understand the MOLPRO94 manual correctly this should be completely equivalent to using basis=sto-3g (2) but as it turns out version (1) crashes whereas version (2) works as desired. According to the output file when employing version (1) the program seems to read the S basis functions for the sodium atom twice: Library entry Na S STO-3G selected for group 1 Library entry Na S STO-3G selected for group 1 Library entry Na P STO-3G selected for group 1 Library entry N S STO-3G selected for group 2 Library entry N P STO-3G selected for group 2 Library entry H S STO-3G selected for group 3 After a while the program exits with the following error message libm-345 : UNRECOVERABLE Vector SQRT() is called with negative argument. Abort Beginning of Traceback: Called from line 77 (address 762117d) in routine 'trbk'. Called from line 247 (address 520434d) in routine '_fsig'. Called from address 504666d in routine '__handlr'. Called from address 506664a in routine 'killm'. Called from line 16 (address 507507a) in routine 'raise'. Called from line 36 (address 433603b) in routine 'abort'. Called from line 56 (address 564536b) in routine '_libmerror'. Called from address 561362c in routine 'ARERP%'. Called from address 564276b in routine '%SQRT%'. Called from line 554 (address 2556160c) in routine 'REZS'. Called from line 903 (address 2542407b) in routine 'SCFINI'. Called from line 956 (address 2520103b) in routine 'RHFPRO'. Called from line 845 (address 2510643c) in routine 'SCFPRO'. Called from line 1355 (address 16313d) in routine '$SEGCALL'. Called from line 1355 (address 11514a) in routine 'LEIT'. Called from line 97 (address 112b) in routine 'MOLPRO'. Called from line 360 (address 16260d) in routine '$SEGRES'. Called from line 360 (address 505777d) in routine '$START$'. End of Traceback. obviously caused by the fact that some very small but negative eigenvalues of metric are encountered: EIGENVALUES OF METRIC 1-0.106E-13-0.224E-14 0.377E-14 0.272E+00 0.379E+00 0.531E+00 0.538E+00 0.908E+00 2 0.379E+00 0.538E+00 0.142E+01 0.146E+01 I know I could use basis=sto3g as well with this example, but the point is that I want to use some polarization and diffuse functions later on together with the basis sets stored in the programs basis library, so my problem is not only of academic interest to me. Can any of those MOLPRO94 whizards out there help me with this one ? Thanxs in advance Stefan Schulz =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= | | Stefan Schulz | | sschulz@chemie.fu-berlin.de | FU Berlin - Theoretical Chemistry | | Tel. ++49/30/838 5384 (2351) | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From jkl@ccl.net Tue Sep 12 13:45:35 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA13447; Tue, 12 Sep 1995 13:42:11 -0400 Received: from rs2.hrz.th-darmstadt.de for schulte@ws09.pc.chemie.th-darmstadt.de by bedrock.ccl.net (8.6.10/950822.1) id NAA29601; Tue, 12 Sep 1995 13:42:00 -0400 Received: from ws09.pc.chemie.th-darmstadt.de by rs2.hrz.th-darmstadt.de with SMTP id AA16434 (5.65c/IDA-1.4.4 for ); Tue, 12 Sep 1995 19:41:37 +0200 Received: by ws09.pc.chemie.th-darmstadt.de (AIX 3.2/UCB 5.64/4.03) id AA11322; Tue, 12 Sep 1995 19:42:09 +0200 From: schulte@ws09.pc.chemie.th-darmstadt.de (Joachim Schulte) Message-Id: <9509121742.AA11322@ws09.pc.chemie.th-darmstadt.de> Subject: CNDO/INDO Parametrizations for heavy elements (Z>35) To: chemistry@ccl.net Date: Tue, 12 Sep 1995 19:42:09 +0200 (CST) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 658 Dear Ladies and Gentlemen, Are there CNDO or INDO parametrizations for heavy elements with Z > 35 that include the transition elements like e.g. Y? I will need such parameters for my work on endohdral fullerene radical ions. Our group here in Darmstadt performs ESR measurements on such species, so a comparison between experimental hyperfine coupling elements and theoretically calculated ones would be very helpful. Our INDO program here is parametrized for elements up to Br for CNDO and Zn for INDO. Useful references concerning this topic would be very welcome. Sincerely Yours, Joachim Schulte (schulte@ws09.pc.chemie.th-darmstadt.de) From SATYAM@vms.cis.pitt.edu Tue Sep 12 18:45:36 1995 Received: from myriad.cis.pitt.edu for SATYAM@vms.cis.pitt.edu by www.ccl.net (8.6.10/950822.1) id SAA19081; Tue, 12 Sep 1995 18:34:03 -0400 From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.3-10 #10002) id <01HV75KV3H2OA0UQH5@vms.cis.pitt.edu>; Tue, 12 Sep 1995 18:33:58 -0400 (EDT) Date: Tue, 12 Sep 1995 18:33:58 -0400 (EDT) Subject: R8000 - SGI's with 6.0.1- Queue System To: chemistry@www.ccl.net Message-id: <01HV75KV4JNMA0UQH5@vms.cis.pitt.edu> X-Envelope-to: chemistry@www.ccl.net X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Anybody out there has successfully running Dnqs / NQS or any other queue system on a network of R8000's with / without INDYs ? Thanks Satyam ( We want to set up for Gaussian etc ) From Wmdaniel@aol.com Tue Sep 12 20:00:37 1995 Received: from emout04.mail.aol.com for Wmdaniel@aol.com by www.ccl.net (8.6.10/950822.1) id TAA19895; Tue, 12 Sep 1995 19:47:50 -0400 From: Received: by emout04.mail.aol.com (8.6.12/8.6.12) id TAA19768 for chemistry@www.ccl.net; Tue, 12 Sep 1995 19:43:12 -0400 Date: Tue, 12 Sep 1995 19:43:12 -0400 Message-ID: <950912194311_17530131@emout04.mail.aol.com> To: chemistry@www.ccl.net Subject: Re: CCL:unsubscribe unsubscribe