From chemistry-request@www.ccl.net Thu Aug 20 12:00:20 1998 Received: from gate2.akzonobel.nl (gate2.oss.akzonobel.nl [192.87.3.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA14402 Thu, 20 Aug 1998 12:00:19 -0400 (EDT) Received: (from fwmaster@localhost) by gate2.akzonobel.nl (8.8.4/8.6.12) id SAA28485 for ; Thu, 20 Aug 1998 18:00:14 +0200 (MET DST) Received: by gate2.oss.akzonobel.nl via smap (V1.3) id sma028181; Thu, 20 Aug 98 17:59:58 +0200 Received: by apou01.akzonobel.nl id SAA32360; Thu, 20 Aug 1998 18:08:49 +0200 (MET DST) Received: from organon.oss.akzonobel.nl (orchid.oss.akzonobel.nl) by vesta.oss.akzonobel.nl (PMDF V5.1-7 #22904) with SMTP id <01J0U3A07SSW93C4X1@vesta.oss.akzonobel.nl> for chemistry@www.ccl.net; Thu, 20 Aug 1998 18:02:39 +0100 Received: (from knegtel@localhost) by organon.oss.akzonobel.nl (950413.SGI.8.6.12/8.6.12) id QAA16377 for chemistry@www.ccl.net; Thu, 20 Aug 1998 16:01:16 +0000 (GMT) Date: Thu, 20 Aug 1998 18:01:16 +0200 (WDT) From: Knegtel Ronald Subject: Cavities in complexes To: chemistry@www.ccl.net Message-id: <199808201601.QAA16377@organon.oss.akzonobel.nl> MIME-version: 1.0 X-Mailer: ELM [version 2.4 PL24 ME8b] Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit Dear all, I would be interested to learn about software or subroutines that are able to calculate the volume of cavities in protein-ligand complexes. In other words, software that calculates the "empty volume" in between the ligand and receptor. I'm aware of an option for this in MSI's Ludi module but I would like to hear about stand-alone software, freeware, algorithms etc. and especially tools that are fast. Will summarize any replies. Thanks, Ronald ------------------------------------------------------------------------------- Dr. Ronald M. A. Knegtel Research Scientist Dept. of Molecular Design and Informatics Phone : +31-412-661469 N.V. Organon, RK2340 Fax : +31-412-662539 P.O. Box 20 5340 BH Oss http://www.organon.com/ The Netherlands E-Mail : r.knegtel@organon.oss.akzonobel.nl ------------------------------------------------------------------------------- From chemistry-request@www.ccl.net Thu Aug 20 12:03:44 1998 Received: from hermes.aston.ac.uk (hermes.aston.ac.uk [134.151.79.46]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA14538 Thu, 20 Aug 1998 12:03:43 -0400 (EDT) From: chaudash@aston.ac.uk Received: from pharm78100.aston.ac.uk (pharm7145.aston.ac.uk) [134.151.78.100] by hermes.aston.ac.uk with smtp (Exim 1.82 #3) id 0z9XGd-0007SH-00; Thu, 20 Aug 1998 17:08:51 +0100 Comments: Authenticated sender is Organization: aston.ac.uk To: chemistry@www.ccl.net Date: Thu, 20 Aug 1998 17:05:30 +0000 MIME-Version: 1.0 Content-type: Multipart/Mixed; boundary=Message-Boundary-12764 Subject: crystal structure,special positions Reply-to: @aston.ac.uk Priority: normal X-mailer: Pegasus Mail for Windows (v2.54) Message-Id: --Message-Boundary-12764 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body Hi ccl'ers, I am relatively new in the world of crystallography. I have recently solved a structure of calix(4)arene in the hexagonal space group p63/m, with an Rfactor down to 5.83%. The problem is that as yet I have not identified the solvent, initially I thought that it was acetonitrile, as I had three peaks, however the bond lengths vary are shorter than even a CN triple bond. The atoms lie on special positions, but I am confused as to how to tackle this. Any help would be much appreciated. I have attached an output file from a shelxl refinement. --Message-Boundary-12764 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Text from file 'pyrxlcen.res' TITL AL HYDROXY-CALIX-4-ARENE COMPLEX 27.7.98 CELL 0.71073 14.4788 14.4673 18.8024 89.8904 90.0331 119.9812 ZERR 6 .0013 .0041 .0121 0.361 0.02 0.0105 LATT 1 SYMM -Y, X-Y, Z SYMM Y-X, -X, Z SYMM -X, -Y, 0.5+Z SYMM Y, Y-X, 0.5+Z SYMM X-Y, X, 0.5+Z SFAC C H O N UNIT 168 144 24 0 L.S. 6 WGHT 0.078400 0.769600 EXTI 0.006795 FVAR 0.74488 O01 3 -0.00286 0.26856 0.15779 11.00000 0.05881 0.08170 = 0.11258 -0.02072 -0.00765 0.03695 AFIX 143 H01 2 0.01965 0.32827 0.17463 11.00000 -1.50000 AFIX 0 C11 1 -0.07980 0.24927 0.10816 11.00000 0.05241 0.07996 = 0.07552 -0.01632 0.01274 0.03315 C21 1 -0.09135 0.33352 0.08292 11.00000 0.05882 0.08038 = 0.06184 -0.00233 0.01863 0.03284 C31 1 -0.16422 0.31155 0.02869 11.00000 0.07949 0.11218 = 0.06112 -0.00448 0.00995 0.04587 AFIX 43 H31 2 -0.17313 0.36645 0.01058 11.00000 -1.20000 AFIX 0 C41 1 -0.22368 0.21068 0.00097 11.00000 0.09397 0.13605 = 0.06702 -0.03410 -0.00713 0.04999 AFIX 43 H41 2 -0.27104 0.19797 -0.03614 11.00000 -1.20000 AFIX 0 C51 1 -0.21255 0.12884 0.02856 11.00000 0.08298 0.10804 = 0.09646 -0.04985 0.00213 0.03862 AFIX 43 H51 2 -0.25378 0.06043 0.01024 11.00000 -1.20000 AFIX 0 C61 1 -0.14183 0.14565 0.08266 11.00000 0.06717 0.08412 = 0.09980 -0.03518 0.01101 0.03945 C10 1 -0.13471 0.05266 0.11509 11.00000 0.07654 0.08115 = 0.16269 -0.05289 -0.00016 0.04552 AFIX 23 H10A 2 -0.16442 -0.00643 0.08184 11.00000 -1.20000 H10B 2 -0.06026 0.07426 0.12220 11.00000 -1.20000 AFIX 0 O02 3 -0.03105 0.11806 0.25000 10.50000 0.05038 0.07552 = 0.17967 0.00000 0.00000 0.03866 AFIX 143 H02 2 -0.01472 0.16060 0.21702 10.50000 -1.50000 AFIX 0 C12 1 -0.14028 0.04975 0.25000 10.50000 0.05136 0.05157 = 0.16323 0.00000 0.00000 0.03611 C22 1 -0.19264 0.01518 0.18508 11.00000 0.06211 0.05206 = 0.16098 -0.01797 -0.00067 0.03740 C32 1 -0.30215 -0.05649 0.18699 11.00000 0.07067 0.05457 = 0.17493 -0.02320 -0.01040 0.03302 AFIX 43 H32 2 -0.33926 -0.08115 0.14444 11.00000 -1.20000 AFIX 0 C42 1 -0.35639 -0.09144 0.25000 10.50000 0.06350 0.05209 = 0.20408 0.00000 0.00000 0.02510 AFIX 43 H42 2 -0.42954 -0.13858 0.25003 10.50000 -1.20000 AFIX 0 C20 1 -0.02780 0.44392 0.38553 11.00000 0.06170 0.06964 = 0.06784 -0.01210 -0.01769 0.02654 AFIX 23 H20A 2 0.04529 0.46032 0.37888 11.00000 -1.20000 H20B 2 -0.02712 0.49522 0.41898 11.00000 -1.20000 AFIX 0 O04 3 0.05577 0.42890 0.25000 10.50000 0.04268 0.06751 = 0.09729 0.00000 0.00000 0.02462 AFIX 143 H04 2 0.05342 0.39534 0.28580 10.50000 -1.50000 AFIX 0 C14 1 -0.03006 0.44687 0.25000 10.50000 0.03651 0.03895 = 0.07141 0.00000 0.00000 0.01320 C24 1 -0.07096 0.45666 0.31491 11.00000 0.04805 0.04320 = 0.06297 -0.00545 -0.00617 0.01681 C34 1 -0.15390 0.47827 0.31312 11.00000 0.06052 0.05100 = 0.06705 -0.00777 0.00109 0.02710 AFIX 43 H34 2 -0.18233 0.48555 0.35567 11.00000 -1.20000 AFIX 0 C44 1 -0.19514 0.48920 0.25000 10.50000 0.05796 0.05473 = 0.08090 0.00000 0.00000 0.03435 AFIX 43 H44 2 -0.25073 0.50394 0.24996 10.50000 -1.20000 AFIX 0 N1 1 0.33333 0.66667 0.25000 10.16667 0.20274 0.20274 = 0.01890 0.00000 0.00000 0.10137 N2 1 0.33333 0.66667 0.30440 10.33333 0.16585 0.16585 = 0.16177 0.00000 0.00000 0.08293 C4 1 0.40062 0.72871 0.34977 11.00000 0.44802 0.44705 = 0.46619 -0.23905 -0.16872 0.23859 FMAP 2 PLAN -20 HKLF 4 END WGHT 0.0743 0.8687 Q1 1 -0.6166 -0.2866 0.2500 10.50000 0.05 0.26 Q2 1 -0.0195 0.1900 0.1914 11.00000 0.05 0.25 Q3 1 -0.6039 -0.3039 0.3725 11.00000 0.05 0.20 Q4 1 -0.4980 -0.2480 0.2500 10.50000 0.05 0.18 Q5 1 -0.3333 0.3333 0.2500 10.16667 0.05 0.17 Q6 1 -0.0400 0.0622 0.1605 11.00000 0.05 0.17 Q7 1 -0.5625 -0.3125 0.3047 11.00000 0.05 0.16 Q8 1 -0.0400 0.0786 0.2934 11.00000 0.05 0.16 Q9 1 -0.4602 -0.5100 0.3466 11.00000 0.05 0.15 Q10 1 -0.2400 0.3461 0.2500 10.50000 0.05 0.15 Q11 1 -0.5355 -0.1955 0.3917 11.00000 0.05 0.14 Q12 1 -0.6400 -0.2274 0.3175 11.00000 0.05 0.14 Q13 1 -0.4520 -0.4220 0.3207 11.00000 0.05 0.14 Q14 1 -0.2600 0.2430 -0.0509 11.00000 0.05 0.14 Q15 1 -0.4619 -0.3619 0.2996 11.00000 0.05 0.14 Q16 1 -0.2300 0.0665 0.2500 10.50000 0.05 0.14 Q17 1 -0.1965 0.3400 0.1119 11.00000 0.05 0.13 Q18 1 0.0300 0.0113 0.5268 11.00000 0.05 0.13 Q19 1 0.0129 0.3929 0.1989 11.00000 0.05 0.13 Q20 1 -0.2700 0.4458 0.2975 11.00000 0.05 0.12 --Message-Boundary-12764-- From chemistry-request@www.ccl.net Thu Aug 20 12:36:45 1998 Received: from mailcity.com (fes.whowhere.com [209.1.236.79]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA14965 Thu, 20 Aug 1998 12:36:45 -0400 (EDT) Received: from Unknown/Local ([?.?.?.?]) by mailcity.com; Thu Aug 20 09:36:04 1998 To: "CCL" Date: Thu, 20 Aug 1998 09:36:04 -0700 From: "Paddy Kane" Message-ID: Mime-Version: 1.0 X-Sent-Mail: on X-Mailer: MailCity Service Subject: Degeneracy Factors for Torsional States X-Sender-Ip: 136.206.1.19 Organization: MailCity (http://www.mailcity.com:80) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I have carried out conformarional searches on metal complexes of calixarenes - a class of macrocycle - by varying 15-20 torsional bonds per complex. I would like to carry out a population analysis based on the relative energy differences. However, I don't know what the degeneracy factors are for torsional states. Could anyone give me some advice (specific or general) on how to calculate these factors. Kind rgds, Paddy. --- Paddy Kane School Of Chemical Sciences Dublin City University Glasnevin Dublin 9 Ireland. E-mail: p_kane@mailcity.com Tel: 00-353-1-7045641 Fax: 00-353-1-7045503 Now MailCity offers forwarding so you can check your MailCity messages and other e-mail all in one place. Go to http://www.mailcity.com From chemistry-request@www.ccl.net Thu Aug 20 13:10:34 1998 Received: from mx03.uni-tuebingen.de (root@mx03.uni-tuebingen.de [134.2.3.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA16440 Thu, 20 Aug 1998 13:10:28 -0400 (EDT) Received: from antenor (antonor.pharm.chemie.uni-tuebingen.de [134.2.68.90]) by mx03.uni-tuebingen.de (8.8.8/8.8.8) with SMTP id TAA28614 for ; Thu, 20 Aug 1998 19:10:18 +0200 Date: Thu, 20 Aug 1998 19:10:18 +0200 Message-Id: <199808201710.TAA28614@mx03.uni-tuebingen.de> X-Sender: cpcmu01@cpcmu01.mail.uni-tuebingen.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Inge Muszynski Subject: lone-pair-orientation in Furan Dear CCL'lers, I have got a question concerning the lone-pair-orientation of the oxygen in Furan or in other 5-cycled heteroaromatic systems like 1,3,4-Thiadiazol etc. Due to the planar character of Furan I would suppose a sp2-hybridisation for the oxygen and an in-plane-orientation for its lone-pair. Surprisingly I have found an 0sp3 for Furan in the fragmental library of my molecular modelling software SYBYL. How to think about this? Many thanks in advance. Bye Inge Muszynski From chemistry-request@www.ccl.net Thu Aug 20 13:10:34 1998 Received: from mx03.uni-tuebingen.de (root@mx03.uni-tuebingen.de [134.2.3.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA16440 Thu, 20 Aug 1998 13:10:28 -0400 (EDT) Received: from antenor (antonor.pharm.chemie.uni-tuebingen.de [134.2.68.90]) by mx03.uni-tuebingen.de (8.8.8/8.8.8) with SMTP id TAA28614 for ; Thu, 20 Aug 1998 19:10:18 +0200 Date: Thu, 20 Aug 1998 19:10:18 +0200 Message-Id: <199808201710.TAA28614@mx03.uni-tuebingen.de> X-Sender: cpcmu01@cpcmu01.mail.uni-tuebingen.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Inge Muszynski Subject: lone-pair-orientation in Furan Dear CCL'lers, I have got a question concerning the lone-pair-orientation of the oxygen in Furan or in other 5-cycled heteroaromatic systems like 1,3,4-Thiadiazol etc. Due to the planar character of Furan I would suppose a sp2-hybridisation for the oxygen and an in-plane-orientation for its lone-pair. Surprisingly I have found an 0sp3 for Furan in the fragmental library of my molecular modelling software SYBYL. How to think about this? Many thanks in advance. Bye Inge Muszynski From chemistry-request@www.ccl.net Thu Aug 20 13:28:41 1998 Received: from post-ofc06.srv.cis.pitt.edu (root@post-ofc06.srv.cis.pitt.edu [136.142.185.43]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA17369 Thu, 20 Aug 1998 13:28:40 -0400 (EDT) Received: from hathi.chem.pitt.edu (hathi.chem.pitt.edu [136.142.109.10]) by post-ofc06.srv.cis.pitt.edu with SMTP (8.8.8/8.8.8/cispo-7.2.2.2) ID for <@smtp.pitt.edu:chemistry@www.ccl.net>; Thu, 20 Aug 1998 13:28:37 -0400 (EDT) Received: by hathi.chem.pitt.edu (940816.SGI.8.6.9/920502.SGI.AUTO) for chemistry@www.ccl.net id NAA00671; Thu, 20 Aug 1998 13:28:48 -0400 From: "Gustavo Moura" Message-Id: <9808201328.ZM669@hathi.chem.pitt.edu> Date: Thu, 20 Aug 1998 13:28:46 -0400 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary: Off-diagonal elements of the CI matrix - part 2 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Status: RO Content-Length: 2564 Dear CCL readers, after my last weeks summary I have received two more answers to the question that I posted two weeks ago. Below you can find the two new answers that I have received. My thanks to Darko Babic and James J. P. Stewart for answering my question. Sincerely yours, Gustavo Moura gustavo@hathi.chem.pitt.edu Answer 1: X-Sender: dbabic@rudjer.irb.hr X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) In-Reply-To: <9808121507.ZM24564@hathi.chem.pitt.edu> X-Status: Hi! I thought you'll get many answers on this question and I didn't want waste my time. Probably many others thought the same, or it's the vacations ... There is no UNIQUE way of permuting orbitals in one sequence to match the other one, but EACH way always includes either even or odd number of transpositions. This is all you have to know. If there is an odd number of permutations you must multiply the integral by -1, otherwise by +1. To determine the parity of the permutation, one may, for example, count the number of inversions in it. For each element in the permutation count the number of preceding elements that are 'greater', and sum these numbers up. For example: |dbac> should be permuted to |abcd>. Start with the second element since there is NO element before the first one. "b" is the second element and it has "d" before it, which is 'greater' than "b", so we start with 1. "a" has two elements before: "d" and "b" and both are 'greater' than "a", so we add 2. "c" has three elements before but only "d" is 'greater' than "c", so we add 1 and the final result is 1+2+1=4=even. If the two sequences are not identical, say |abcd> and |bdaq>, you can easily decide the ideal position of the different orbitals ("q" is to be where "c" is), with some meaningless arbitrariness when they differ in two orbitals. The above way of determining the permutation parity is not the only one, but probably the most frequently used. Best wishes, Darko Babic Institute "Rudjer Boskovic" HR-10001 Zagreb, POB 1016 Croatia Answer 2: X-Sender: mrmopac@postoffice.worldnet.att.net X-Mailer: Windows Eudora Pro Version 3.0 (32) Dear Dr Moura, The problem with determinants is also found in semiempirical configuration interaction. In the MOPAC 93 Manual, I describe a procedure for bringing two (spin) determinants into maximum coincidence, and working out the phase factor. This problem is also given as FORTRAN code in the MECI function of MOPAC. However, it is not trivial... Jimmy Stewart From chemistry-request@www.ccl.net Thu Aug 20 18:41:58 1998 Received: from relay3.UU.NET (relay3.UU.NET [192.48.96.8]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA19146 Thu, 20 Aug 1998 18:41:58 -0400 (EDT) Received: from uucp3.uu.net by relay3.UU.NET with SMTP (peer crosschecked as: uucp3.uu.net [192.48.96.83]) id QQfdhq12544; Thu, 20 Aug 1998 18:41:59 -0400 (EDT) Message-Id: Received: from m10.UUCP by uucp3.uu.net with UUCP/RMAIL ; Thu, 20 Aug 1998 18:41:59 -0400 Received: by m10.lorentzian.com; Thu, 20 Aug 1998 17:54:03 -0400 Received: by mousse.gaussian.com; Thu, 20 Aug 1998 16:23:24 -0400 From: gaussian.com!moses@lorentzian.com (David Moses) Subject: Gaussian 98 Now Shipping To: CHEMISTRY@www.ccl.net Date: Thu, 20 Aug 1998 16:23:23 -0400 (EDT) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Colleague: Gaussian, Inc. is pleased to announce the availability of Gaussian 98, the latest development in the Gaussian series of programs. Gaussian 98 is available immediately for several computer platforms including Cray (PVP), Digital Alpha (Digital UNIX), HP (HP-UX), IBM RS/6000 (AIX), Silicon Graphics (IRIX), and Intel Pentium and Pentium Pro (Windows 95/98/NT and Linux). Sun Sparc & UltraSparc, Fujitsu and NEC versions of Gaussian 98 are not immediately available, but are in final testing. Among new features in Gaussian 98 are ONIOM hybrid MO/MO and MO/MM methods, analytic 2nd derivatives with ECP basis sets, MP2 NMR chemical shifts, PCM solvation models, excited state energies via TD-DFT, and new reaction path & transition state searching methods. Performance improvements in G98 include DFT speedups especially for frequencies, symmetry for post-MP2 methods, sparse matrix methods for very large AM1 energy calculations, enhancements for geometry optimizations, improved CASSCF methods, and Fast Multipole Methods (FMM) for DFT. Extensions to the built-in basis sets cover the periodic table and add commonly-requested extended basis sets, notably the Stuttgart/Dresden ECP set. Details of all features and other information about Gaussian 98 may be obtained by contacting us at the address, telephone numbers, or email given below. Our website at http://www.gaussian.com is still under construction and will soon be fully updated. *------------------------*------------------------*-----------------------* | David J. Moses, Ph.D. | Carnegie Office Park | info@gaussian.com | | Vice President, C.O.O. | Building Six | 412-279-6700 (Voice) | | Gaussian, Inc. | Pittsburgh, PA 15106 | 412-279-2118 (FAX) | *------------------------*------------------------*-----------------------* | Be sure to visit our Website at http://www.gaussian.com | *------------------------*------------------------*-----------------------* From chemistry-request@www.ccl.net Mon Aug 24 02:40:08 1998 Received: from mx03.uni-tuebingen.de (root@mx03.uni-tuebingen.de [134.2.3.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA08868 Mon, 24 Aug 1998 02:40:07 -0400 (EDT) Received: from poseidon.pharm.chemie.uni-tuebingen.de (poseidon.pharm.chemie.uni-tuebingen.de [134.2.68.21]) by mx03.uni-tuebingen.de (8.8.8/8.8.8) with SMTP id IAA02883 for ; Mon, 24 Aug 1998 08:40:02 +0200 Date: Mon, 24 Aug 1998 08:40:02 +0200 Message-Id: <199808240640.IAA02883@mx03.uni-tuebingen.de> X-Sender: cpcmu01@cpcmu01.mail.uni-tuebingen.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Inge Muszynski Subject: lone-pair-orientation in Furan Dear CCL'lers, I have got a question concerning the lone-pair-orientation of the oxygen in Furan or in other 5-cycled heteroaromatic systems like 1,3,4-Thiadiazol etc. Due to the planar character of Furan I would suppose a sp2-hybridisation for the oxygen and an in-plane-orientation for its lone-pair. Surprisingly I have found an 0sp3 for Furan in the fragmental library of my molecular modelling software SYBYL. How to think about this? Many thanks in advance. Inge Muszynski Pharmaceutical Chemistry University of Tuebingen Auf der Morgenstelle 8 72076 Tuebingen From chemistry-request@www.ccl.net Mon Aug 24 05:24:02 1998 Received: from probity.mcc.ac.uk (probity.mcc.ac.uk [130.88.200.94]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA09377 Mon, 24 Aug 1998 05:24:01 -0400 (EDT) Received: from nessie.mcc.ac.uk ([130.88.200.20] ident=root) by probity.mcc.ac.uk with esmtp (Exim 1.92 #2) id 0zAsqz-0005kD-00; Mon, 24 Aug 1998 10:23:57 +0100 Received: from serenity.mcc.ac.uk (serenity.mcc.ac.uk [130.88.200.93]) by nessie.mcc.ac.uk (8.8.8/8.8.8) with ESMTP id KAA08649; Mon, 24 Aug 1998 10:23:57 +0100 (BST) (envelope-from mbdtsnm@mchhpf.ch.man.ac.uk) Received: from [130.88.12.28] (helo=hpf.ch.man.ac.uk) by serenity.mcc.ac.uk with smtp (Exim 1.92 #2) id 0zAsqy-0007YS-00; Mon, 24 Aug 1998 10:23:56 +0100 Date: Mon, 24 Aug 1998 10:21:44 +0100 Message-Id: <20484.9808240921@hpf.ch.man.ac.uk> From: "Nathaniel (noj) Malcolm" To: kochw@argon.chem.tu-berlin.de Cc: chemistry@www.ccl.net In-Reply-To: <9808211425.AA42693@argon.chem.tu-berlin.de> (message from Wolfram Koch on Fri, 21 Aug 1998 16:25:07 +0200 (DFT)) Subject: Re: CCL:DFT questions Reply-To: Noj.Malcolm@man.ac.uk X-Beard: Beard v5.3 X-Child: Bethany Wolfram, regarding your second two questions i highly reccomed you take a look at : (1) TI: On the application of the Kohn-Sham theory to the calculation of potential energy curves AU: Moscardo_F, PerezJimenez_AJ, SanchoGarcia_JC, SanFabian_E JN: CHEMICAL PHYSICS LETTERS, 1998, Vol.288, No.2-4, pp.418-422 This shows several examples of the failure of the single-determinant KS results for simple reactions. ( generally they occur in intermediate regions on the PES, UKS being OK at equilibrium and at dissociation). It also shows striking similarities between the RHF vs. UHf and RKS vs. UKS curves, noj -- Dr. Noj Malcolm Theory Group, Dept. of Chemistry, University of Manchester, Oxford Road, Manchester. M13 9PL e-mail noj.malcolm@man.ac.uk From chemistry-request@www.ccl.net Mon Aug 24 10:42:04 1998 Received: from cliff.uottawa.ca (root@cliff.uottawa.ca [137.122.6.64]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA20153 Mon, 24 Aug 1998 10:42:03 -0400 (EDT) Received: from oreo.science.uottawa.ca (oreo.science.uottawa.ca [137.122.43.15]) by cliff.uottawa.ca (8.8.8/8.8.7) with ESMTP id KAA25888 for ; Mon, 24 Aug 1998 10:41:47 -0400 Received: from OREO/SpoolDir by oreo.science.uottawa.ca (Mercury 1.43); 24 Aug 98 10:41:57 GMT-5 Received: from SpoolDir by OREO (Mercury 1.43); 24 Aug 98 10:41:44 GMT-5 Received: from erik (137.122.43.165) by oreo.science.uottawa.ca (Mercury 1.43); 24 Aug 98 10:41:44 GMT-5 Sender: boufer@uottawa.ca Message-ID: <35E17825.41C6@cennas.nhmfl.gov> Date: Mon, 24 Aug 1998 10:26:45 -0400 From: boufer Organization: None X-Mailer: Mozilla 2.02 (X11; I; AIX 1) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Perturbation theory. A reference on computational aspects Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings all, I wonder if anybody coud suggest a good reference regarding the computational aspects of perturbation theory. As a matter I am a little confused as regard the application of such a procedure using the results of a Hartree-Fock calculation. Let me get more explicit : Let's assume for simplicity that one has a one-electron perturbation H' = Sum_i h(i). Then, if my knowledge in this perturbation "business" is right, the function~(first order correction) Psi' is expanded as a linear combination of the determinants corresponding to the ground state, first "excited" determinant, second "excited" determinanant, ... This is the RSPT. As a consequence of this, the second order correction of the energy should involve only the first "excited" determinant~(for a two particle pertubation as in MP2 for instance we will use only the second "excited" determinant.) We know that the above expansion yields an exact answer if the basis set is complete. The question is : Is there any procedure allowing us to choose the basis functions in order to get accurate results though the size of the basis is finite ? Thanks for your time and Help. -- Ahmed From chemistry-request@www.ccl.net Mon Aug 24 14:14:14 1998 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA23933 Mon, 24 Aug 1998 14:14:11 -0400 (EDT) Received: from pc15142.chemie.uni-marburg.de (pc15142.Chemie.Uni-Marburg.DE [137.248.151.103]) by sg1503.chemie.uni-marburg.de (8.9.1a/8.9.0/schn) with SMTP id UAA10337 for ; Mon, 24 Aug 1998 20:13:56 +0200 (CEST) Message-Id: <199808241813.UAA10337@sg1503.chemie.uni-marburg.de> Comments: Authenticated sender is From: "Md. Jamal Uddin" To: chemistry@www.ccl.net Date: Mon, 24 Aug 1998 20:15:15 MDT MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: all electron or small-core ecp basis sets for Ga, In and Tl X-Confirm-Reading-To: "Md. Jamal Uddin" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.01) Dear CCLer, I am looking for small-core ecp basis sets and/or all electron basis sets for Ga, In, and Tl atoms in Gaussian format with references. Thanks in advance for kind help. Sincerely yours Jamal Uddin Philipps-Universitaet Marburg Marburg, Germany email: jamal@chemie.uni-marburg.de