From jkl@ccl.net Tue Aug 15 09:18:14 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id JAA04230; Tue, 15 Aug 1995 09:05:57 -0400 Received: from Sol.YorkU.CA for FS300627@Sol.YorkU.CA by bedrock.ccl.net (8.6.10/930601.1506) id JAA09228; Tue, 15 Aug 1995 09:05:55 -0400 From: Received: from Sol.YorkU.CA by Sol.YorkU.CA (PMDF V4.3-7 #10034) id <01HU3HNGTT40018ZFA@Sol.YorkU.CA>; Tue, 15 Aug 1995 09:05:46 EST Date: Tue, 15 Aug 1995 09:05:46 -0500 (EST) Subject: New chemistry related WWW sites To: chemistry@ccl.net Message-id: <01HU3HNGV5C2018ZFA@Sol.YorkU.CA> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Greetings, Information about Molgen can now be found of the WWW if you point your browser to http://www.dalton.com/dalton/biomimic/molgen.html If you are interested in custom synthesis, contractual research or (specialty) phosphoramidite synthesis, you might want to check out Dalton Chemical Laboratories, Inc. new WWW site. This can be accessed at: http://www.dalton.com/dalton you can also e-mail them at: chemist@dalton.com regards, Patrick BioMimic From jkl@ccl.net Tue Aug 15 11:33:56 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id LAA07128; Tue, 15 Aug 1995 11:26:40 -0400 Received: from sangam.ncst.ernet.in for vrc@ncl.ernet.in by bedrock.ccl.net (8.6.10/930601.1506) id LAA11994; Tue, 15 Aug 1995 11:26:24 -0400 From: Received: from ncl.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id UAA11733 for chemistry@ccl.net; Tue, 15 Aug 1995 20:56:49 +0530 Received: from ncl.UUCP by iucaa (4.1/SMI-4.1) id AA14687; Tue, 15 Aug 95 20:52:24+050 Date: Tue, 15 Aug 95 20:52:24+050 Message-Id: <9508151552.AA14687@iucaa> To: chemistry@ccl.net Subject: Can Anybody help me on Chemical Shift Calculations Dear Netters I would like to do some chemical shift calculations. Can someone help me in doing them. I would like to have the software also. My systems are solids (Zeolites) tI am interested in doing the Chemical shift calculations for 29-Si I would thankful for this help Sincerely yours Sivadinarayana.C vrc@ncl.ernet.in ************************************************************ C.Sivadinarayana chemical Engineering Division Fax (+)212-330233/334761 NAtional Chemical Laboratory Pune 411 008 India ********************************************************* From jkl@ccl.net Tue Aug 15 11:48:09 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id LAA07128; Tue, 15 Aug 1995 11:26:40 -0400 Received: from sangam.ncst.ernet.in for vrc@ncl.ernet.in by bedrock.ccl.net (8.6.10/930601.1506) id LAA11994; Tue, 15 Aug 1995 11:26:24 -0400 From: Received: from ncl.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id UAA11733 for chemistry@ccl.net; Tue, 15 Aug 1995 20:56:49 +0530 Received: from ncl.UUCP by iucaa (4.1/SMI-4.1) id AA14687; Tue, 15 Aug 95 20:52:24+050 Date: Tue, 15 Aug 95 20:52:24+050 Message-Id: <9508151552.AA14687@iucaa> To: chemistry@ccl.net Subject: Can Anybody help me on Chemical Shift Calculations Dear Netters I would like to do some chemical shift calculations. Can someone help me in doing them. I would like to have the software also. My systems are solids (Zeolites) tI am interested in doing the Chemical shift calculations for 29-Si I would thankful for this help Sincerely yours Sivadinarayana.C vrc@ncl.ernet.in ************************************************************ C.Sivadinarayana chemical Engineering Division Fax (+)212-330233/334761 NAtional Chemical Laboratory Pune 411 008 India ********************************************************* From serg@wigner.chem.rochester.edu Tue Aug 15 12:18:14 1995 Received: from galileo.cc.rochester.edu for serg@wigner.chem.rochester.edu by www.ccl.net (8.6.10/950810.1506) id MAA08008; Tue, 15 Aug 1995 12:08:17 -0400 Received: from wigner.chem.rochester.edu (wigner.chem.rochester.edu [128.151.176.15]) by galileo.cc.rochester.edu (8.6.12/8.6.4) with SMTP id MAA23674 for <@galileo.cc.rochester.edu:chemistry@www.ccl.net>; Tue, 15 Aug 1995 12:08:16 -0400 Received: by wigner.chem.rochester.edu (920330.SGI/920502.SGI.AUTO) for @galileo.cc.rochester.edu:chemistry@www.ccl.net id AA27986; Tue, 15 Aug 95 12:08:15 -0400 Date: Tue, 15 Aug 1995 12:08:11 -0400 (EDT) From: Sergei Tretiak To: chemistry@www.ccl.net Subject: Natural Atomic Orbitals In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > > Dear Sirs: > I am the user of the Gaussian92 (in near future G94 ) in the University of > Rochester. We need to know some transformations of the input basis > (input basis-NAOs-NBOs). How to include to output the Natural Atomic > Orbitals ( and NBOs ) in terms of the input basis? > My e-mail: serg@wigner.chem.rochester.edu > We are looking forward to hearing from you soon. Many thanks in advance. > > Sincerely, > Sergei Tretiak > > > > > c > From serg@wigner.chem.rochester.edu Tue Aug 15 13:02:09 1995 Received: from galileo.cc.rochester.edu for serg@wigner.chem.rochester.edu by www.ccl.net (8.6.10/950810.1506) id MAA08708; Tue, 15 Aug 1995 12:59:09 -0400 Received: from wigner.chem.rochester.edu (wigner.chem.rochester.edu [128.151.176.15]) by galileo.cc.rochester.edu (8.6.12/8.6.4) with SMTP id MAA25878 for <@galileo.cc.rochester.edu:chemistry@www.ccl.net>; Tue, 15 Aug 1995 12:59:08 -0400 Received: by wigner.chem.rochester.edu (920330.SGI/920502.SGI.AUTO) for @galileo.cc.rochester.edu:chemistry@www.ccl.net id AA28383; Tue, 15 Aug 95 12:59:07 -0400 Date: Tue, 15 Aug 1995 12:58:59 -0400 (EDT) From: Sergei Tretiak To: chemistry@www.ccl.net Subject: Natural Atomic Orbitals Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Sirs: I am the user of the Gaussian92 (in near future G94 ) in the University of Rochester. We need to know some transformations of the input basis (input basis-NAOs-NBOs). How to include to output the Natural Atomic Orbitals ( and NBOs ) in terms of the input basis? My e-mail: serg@wigner.chem.rochester.edu I am looking forward to hearing from you soon. Many thanks in advance. Sincerely, Sergei Tretiak From SBOESCH@aardvark.ucs.uoknor.edu Tue Aug 15 17:03:04 1995 Received: from aardvark.ucs.uoknor.edu for SBOESCH@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.10/950810.1506) id QAA11384; Tue, 15 Aug 1995 16:55:01 -0400 From: Received: from aardvark.ucs.uoknor.edu by aardvark.ucs.uoknor.edu (PMDF V4.3-13 #7521) id <01HU3VXRJ7NK0008M6@aardvark.ucs.uoknor.edu>; Tue, 15 Aug 1995 15:54:34 -0500 (CDT) Date: Tue, 15 Aug 1995 15:54:34 -0500 (CDT) Subject: qcisd calculation To: chemistry@www.ccl.net Message-id: <01HU3VXRKJW20008M6@aardvark.ucs.uoknor.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 Does anyone have an estimate for how much disk space is needed to run a QCISD calculation for a molecule with twelve heavy atoms. Any response would be appreciated. Thanks Scott Boesch Dept. of Chemistry University of Oklahoma