From ep7@dent.okayama-u.ac.jp Sun Aug 9 21:11:49 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA07737 Sun, 9 Aug 1998 21:11:47 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id KAA21468 for ; Mon, 10 Aug 1998 10:13:01 +0900 (JST) Message-Id: <199808100113.KAA21468@deews1.dent.okayama-u.ac.jp> Date: Mon, 10 Aug 1998 10:30:46 +0900 To: CHEMISTRY@www.ccl.net Subject: CCL:Summary:ESP MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: Thank you for your reply: From: Dmitry Khoroshun Subject: Re: CCL:ESP To: ep7@dent.okayama-u.ac.jp Date: Mon, 3 Aug 1998 22:36:21 -0400 (EDT) Content-Type: text X-UIDL: 322c4535d1cdcfd8f8f158c4d5181400 Hello! I must say I really enjoy your questions to CCL! > What is the aim of ESP ? ESP=ElectroStatic Potential. A molecule or an ion creates an electrostatic potential (due to nuclei and electrons present). The aim of ESP, up to my understanding, is exactly what it proclaims -- model the electrostatic potential created by the molecule by means of some easy-computed function, such as superposition of point charges or whatever it takes to reproduce reasonably well the electron density in the question. So, I would say that the correct answer is > (2) the determination of charge for the electrostatic interaction beteen > molecules ? Sincerely, Dmitry Khoroshun Date: Wed, 5 Aug 1998 10:40:13 -0400 (EDT) From: Guido Germano X-Sender: guido@cockatoo.phy.bris.ac.uk Reply-To: Guido Germano To: ep7@dent.okayama-u.ac.jp Subject: Re: ESP Organization: Department of Physics - University of Bristol Content-Type: TEXT/PLAIN; charset=US-ASCII X-UIDL: 36b02c39d8d30f97beb2b024c84c6abf > What is the aim of ESP ? > > (2) the determination of charge for the electrostatic interaction beteen > molecules ? (2) is the correct answer. Regards Dr. Guido Germano Research Assistant in Theoretical Physics, University of Bristol, England Tel. +44-117-928 8755, http://www.phy.bris.ac.uk/staff/germano_g.html Dr. Hajime Takashima is the same opinion. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-235-6714 e-mail: ep7@dent.okayama-u.ac.jp From ep7@dent.okayama-u.ac.jp Sun Aug 9 21:16:20 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA07763 Sun, 9 Aug 1998 21:16:18 -0400 (EDT) Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id KAA21505 for ; Mon, 10 Aug 1998 10:17:36 +0900 (JST) Message-Id: <199808100117.KAA21505@deews1.dent.okayama-u.ac.jp> Date: Mon, 10 Aug 1998 10:35:21 +0900 To: CHEMISTRY@www.ccl.net From: ep7@dent.okayama-u.ac.jp (=?ISO-2022-JP?B?GyRCQDVCPBsoQg==?=) Subject: CCL:Summary:CHELP,CHELPG, and MERZ-Kollman MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: Thank you for your replay: Comments: Authenticated sender is From: "Andrey Bliznyuk" Organization: anu To: ep7@dent.okayama-u.ac.jp Date: Tue, 4 Aug 1998 14:31:55 +0010 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:CHELP,CHELPG,MERZ-MOLLMAN Priority: normal X-mailer: Pegasus Mail for Win32 (v2.53/R1) X-UIDL: adbe51fceca501b306741dee70fd07ea Hi, > What is the aim of CHELP,CHELPG and MERZ-KOLLMAN, etc. ? > > (1) The determination of atomic charge for molecules itself ? > (2) the determination of charge for the electrostatic interaction > beteen molecules ? > (3) others. The CHELP and others are different methods to find atom centered point charges which would reproduce the electrostatic potential of the molecule. The difference between these methods is in the selection of points where the electrostatic potential is computed. The charges thus determined are usually used for the calculations of the electrostatic interactions between molecules. Andrey From ep7@dent.okayama-u.ac.jp Sun Aug 9 21:32:07 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA07827 Sun, 9 Aug 1998 21:32:05 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id KAA21628 for ; Mon, 10 Aug 1998 10:33:23 +0900 (JST) Message-Id: <199808100133.KAA21628@deews1.dent.okayama-u.ac.jp> Date: Mon, 10 Aug 1998 10:51:09 +0900 To: CHEMISTRY@www.ccl.net Subject: 4-31G MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: The 4-31G basis set is reliable for CH3OH2+(H2O)n (n = 0,1,2,3,4,5,6,7,8,9,10) ? Thank you. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-235-6714 e-mail: ep7@dent.okayama-u.ac.jp