From chemistry-request@ccl.net Sat Nov 8 07:13:19 2003 Received: from mail.goo.ne.jp (cm147.mail.goo.ne.jp [210.150.10.147]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hA8CClVc007547 for ; Sat, 8 Nov 2003 07:12:48 -0500 Received: (qmail 74950 invoked by uid 65534); 8 Nov 2003 21:12:45 +0900 Date: 8 Nov 2003 21:12:45 +0900 Message-ID: <20031108121245.74949.qmail[at]mail.goo.ne.jp> From: To: chemistry[at]ccl.net Subject: CCL: MC program Mime-Version: 1.0 Content-Transfer-Encoding: 7bit Content-type: text/plain; charset=iso-2022-jp X-Original-IP: [218.40.21.248] X-Spam-Status: No, hits=0.8 required=7.0 tests=NO_REAL_NAME version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi, I would like to obtain free Monte Carlo programs. Pleae give me informatioms. Best regards, Tatuo Kirai From chemistry-request@ccl.net Sat Nov 8 02:54:02 2003 Received: from york.smtp.ru (york.smtp.ru [62.118.249.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA87rUVc002510 for ; Sat, 8 Nov 2003 02:53:31 -0500 Received: from [193.233.4.2] (account octy~at~smtp.ru HELO smtp.ru) by york.smtp.ru (CommuniGate Pro SMTP 3.5.9) with ESMTP id 25559011 for chemistry~at~ccl.net; Sat, 08 Nov 2003 10:53:29 +0300 Message-ID: <3FACA0D3.7020502~at~smtp.ru> Date: Sat, 08 Nov 2003 10:52:51 +0300 From: Ivan Fedyanin User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.6a) Gecko/20031104 Thunderbird/0.4a X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry~at~ccl.net Subject: CCL: NWChem and AIM theory Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=-0.1 required=7.0 tests=USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi folks! Does anyone know if it's possible to use NWCHEM package to study the electron density in the terms of R.F. Bader's AIM theory (probably using additional software)? Thanks in advance! -- Ivan V. Fedyanin X-Ray Structural Centre Institute of Organoelement Compounds 28 Vavilov St., B-334, Moscow 119991, Russia ___________________ mailto:octy~at~smtp.ru From chemistry-request@ccl.net Sat Nov 8 21:41:10 2003 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA92eX9c028984 for ; Sat, 8 Nov 2003 21:40:38 -0500 Received: from dxl ([202.38.82.79]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with ESMTP id KAA18623 for ; Sun, 9 Nov 2003 10:34:33 +0800 Message-Id: <200311090234.KAA18623$at$mx1.ustc.edu.cn> Date: Sun, 9 Nov 2003 10:35:59 +0800 From: 6!Q8@W Reply-To: dxl$at$mail.ustc.edu.cn To: CCL Subject: g03 help with pbc job Organization: VP9z?F4sQ!<|;/Q'J5QiJR X-mailer: FoxMail 4.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====000_Dragon703824530420_=====" X-Spam-Status: No, hits=4.2 required=7.0 tests=BASE64_ENC_TEXT,HEADER_8BITS,RCVD_IN_RFCI version=2.55 X-Spam-Level: **** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. --=====000_Dragon703824530420_===== Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: base64 RGVhciBDQ0xzo7oNCg0KSSB1c2VkIGcwMyB0byBkbyBhIFBlcmlvZGljIEJvdW5kYXJ5IA0KQ29u ZGl0aW9ucyBqb2JzKHBiYykgam9iLiBCdXQgaXQgZmFpbGVkIC4NClRoZSBpbnB1dCBmaWxlIGFu ZCB0aGUgZXJyb3IgbWVzc2FnZSBpbiBvdXRwdXQgZmlsZSBhcmUgYmVsb3cuDQoNCmlucHV0IGZp bGUgOiAJCQkNCiNsc2RhLzYtMzExRyAgdGVzdA0KDQpHYXVzc2lhbiBUZXN0IEpvYiA1ODk6DQpO YUNsIDNkIHRlc3QNCg0KMCwxDQpOYSAgICAgLTEuMjg1ODMyICAgLTEuMjg1ODMyICAgLTEuMjg1 ODMyDQpDbCAgICAgLTEuMjg1ODMyICAgLTEuMjg1ODMyICAgIDEuMjg1ODMyDQpDbCAgICAgLTEu Mjg1ODMyICAgIDEuMjg1ODMyICAgLTEuMjg1ODMyDQpOYSAgICAgLTEuMjg1ODMyICAgIDEuMjg1 ODMyICAgIDEuMjg1ODMyDQpDbCAgICAgIDEuMjg1ODMyICAgLTEuMjg1ODMyICAgLTEuMjg1ODMy DQpOYSAgICAgIDEuMjg1ODMyICAgLTEuMjg1ODMyICAgIDEuMjg1ODMyDQpOYSAgICAgIDEuMjg1 ODMyICAgIDEuMjg1ODMyICAgLTEuMjg1ODMyDQpDbCAgICAgIDEuMjg1ODMyICAgIDEuMjg1ODMy ICAgIDEuMjg1ODMyDQpUdiAgICAgIDUuMTQzMzI4ICAgIDAuMDAwMDAwICAgIDAuMDAwMDAwDQpU diAgICAgIDAuMDAwMDAwICAgIDUuMTQzMzI4ICAgIDAuMDAwMDAwDQpUdiAgICAgIDAuMDAwMDAw ICAgIDAuMDAwMDAwICAgIDUuMTQzMzI4DQoNClRoZSBtZXNzYWdlIGluIG91dHB1dCBmaWxlIGlz Og0KDQogQ291bnRLPVQgVG90YWwgbnVtYmVyIG9mIGsgcG9pbnRzOiAgICAgICAwDQogQ291bnRL PVQgVG90YWwgbnVtYmVyIG9mIGsgcG9pbnRzOiAgICAgMjU2DQogUHJtRGltLUNudnJ0IGFsbG9j YXRpb24gZmFpbHVyZTogIGllbmQsbXhjb3JlPSAgMjIyMzAwMzcgIDEyNTYxNDg2DQogRXJyb3Ig dGVybWluYXRpb24gdmlhIExuazFlIGluIC9wdWJsaWMvc29mdC9nMDMvbDMwMi5leGUgYXQgVHVl IE9jdCAyOCAxNzo0NzoxNCAyMDAzLg0KIEpvYiBjcHUgdGltZTogIDAgZGF5cyAgMCBob3VycyAg MSBtaW51dGVzIDE1Ljcgc2Vjb25kcy4NCiBGaWxlIGxlbmd0aHMgKE1CeXRlcyk6ICBSV0Y9ICAg ICAgNyBJbnQ9ICAgICAgMCBEMkU9ICAgICAgMCBDaGs9ICAgICAgMSBTY3I9ICAgICAgMQ0KCQ0K SG93IHRvIHNvbHZlIHRoZSBwcm9ibGVtPwkNCgkNCiAgICBUaGFuayB5b3UgZm9yIHlvdXIgaGVs cCGhoaGhoaGhoaGhoaGhoaGhDQogCQkJCQ0KoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoURp bmcgWHVubGVpDQqhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhMjAwMy0xMC0yOA0KX19fX19f X19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fXw0KRGluZyBYdW5sZWksIFBo LkQuIENhbmRpZGF0ZQ0KT3BlbiBMYWJvcmF0b3J5IG9mIEJvbmQgU2VsZWN0aXZlIENoZW1pc3Ry eQ0KVW5pdmVyc2l0eSBvZiBTY2llbmNlICYgVGVjaG5vbG9neSBvZiBDaGluYQ0KSGVmZWksIEFu aHVpIDIzMDAyNiwgUC5SLkNoaW5hDQpUZWwuOiAwMDg2LTU1MS0zNjAzNDE4DQpGYXguOiAwMDg2 LTU1MS0zNjAyOTY5DQpFLW1haWw6IGR4bEBtYWlsLnVzdGMuZWR1LmNuDQpIdHRwOi8vd3d3LmJz Yy51c3RjLmVkdS5jbi9+ZHhsDQo= --=====000_Dragon703824530420_===== Content-Type: image/gif; name="LittleBoy.GIF" Content-Transfer-Encoding: base64 Content-Disposition: FoxmailIcon; filename="LittleBoy.GIF" R0lGODlhIAAgANQAAGCXzwCAgGBnYP/IkPzJmpFjPBsNA2Q8HxQDACIGAk4HADYDAA0AAP///wAA ANPT05KSkm5ubmVlZUZGRiUlJRgYGBEREQ8PDwcHBwMDAwAAAAAAAAAAAAAAAAAAAAAAACH/C05F VFNDQVBFMi4wAwEAAAAh/sJodHRwOi8vd3d3LnJ0bHNvZnQuY29tL2FuaW1hZ2ljLwoKQ3JlYXRl ZCB3aXRoIEFuaW1hZ2ljIEdJRiBWIDEuMjJhCmJ5IFJpZ2h0IHRvIExlZnQgU29mdHdhcmUgSW5j LgoKVG8gc3VwcHJlc3MgdGhpcyBtZXNzYWdlIGluIHRoZSByZWdpc3RlcmVkIHZlcnNpb24KdW5j aGVjayAiT3B0aW9ucyB8IEFuaW1hZ2ljIGNvbW1lbnQgZnJhbWUiCgAh+QQJGQABACwAAAAAIAAg AAAF1mAgjmRpnmiqrqrjvjCLugNsO3LpDPz91rgcggf07XqyYa/nI9ZWytqy6HQGT1HrtEq8mhjc 45b7NImB5DTSrP6py6UoLfweLEwGpuBcJ95LYEANYm5vfyQOeQ4Ng12LfFyHIw5gi41AApdqkiIO CUxdjJppnAGBYYyQBQUERAoleW2QRAWuJFmOfbW1rySnfVy7A70jsV3ARAc8xCO/RXNkC8rDWGGz ZAgpzsgD2Srbfd4rCZ/ALjki5OXWXjKWoz2D6AEvooM2ojEtAADvqfz+BgE0EQIAIfkECRkAAQAs AAAAACAAIAAABc5gII5kaZ5oqq6q474wi7oDbDty6Qz8/da4HIIH9O16smGv5yPWVsrasuh0Bk9R 67RKvJoY3OOW+zSJgeQ00qz+qculKC38HixMhum5TryXwFKBVHV+JA55R2KJhGZgMFt7XIUjDglM XZhvkyKAYW5OBQUERAoleW2RRAWkJFldqVWrq6UknXxcsgO0I6eZtwMHPLsjtkVzZAvBulievwgp xb8DzyrRfNQrCZa3Ljki2tueXjIODeaR5eMrL+bnNu0xLQAA5e0NDvP18PkmIQAh+QQJGQABACwA AAAAIAAgAAAF02AgjmRpnmiqrqrjvjCLug9sO3LpPPz91rgchgf07XqyYa/nI9ZWytqy6HQGT1Hr tEq8mjLc45b7NImB5DTSrP6py6UoLfx+VEwWpuRcJ95LYEANYm5vfyQOeQ4Ng12LfFyHIw5gi41A EpdqkiIOF0xdjJppnAGBYYyQERFOFCV5bZBErDyuI1mOfaystiOnfVy7D70isF3ARBO1X1U2m8rD WGGyZBgpv8g81irYwNsrF5/ALjki4eLTXjKWoz2D5QEvooM2ojEtEBDsqfn7g/0mQgAAOw== --=====000_Dragon703824530420_=====--