From chemistry-request@ccl.net Thu Aug 12 05:40:17 2004 Received: from www4.ctimail.com (www4.ctimail.com [203.186.94.49]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7CAeEtT001197 for ; Thu, 12 Aug 2004 05:40:16 -0500 Received: (from cgiuser@localhost) by www4.ctimail.com (8.10.1/8.10.1) id i7CAm9x16629; Thu, 12 Aug 2004 18:48:09 +0800 (HKT) Date: Thu, 12 Aug 2004 18:48:09 +0800 (HKT) Message-Id: <200408121048.i7CAm9x16629~at~www4.ctimail.com> X-Authentication-Warning: www4.ctimail.com: cgiuser set sender to skpang~at~ctimail.com using -f From: skpang~at~ctimail.com To: chemistry~at~ccl.net Subject: Stable keyword in Gaussian software Cc: X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, Gaussian software has a "stable" keyword to test the stability of a single-determinant wavefunction with respect to relaxing various constraints. However, I cannot find this function in some quantum chemical calculation software such as NWChem. (if I have not overlooked!) Furthermore, I know that many users seldom use this function. What is the purpose of this "stable" keyword? What are the situations which the "stable" keyword is required? Thank you for your attention! Patrick My e-mail address is : skpang~at~ctimail.com From chemistry-request@ccl.net Wed Aug 11 23:57:53 2004 Received: from calc214.itcc.pku.edu.cn ([162.105.22.230]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7C4vnR8000882 for ; Wed, 11 Aug 2004 23:57:52 -0500 Received: from [10.0.0.221] (helo=pku-xcwt5xg6hxs) by calc214.itcc.pku.edu.cn with smtp (Exim 4.32) id 1Bv7fW-0001ow-0F for chemistry:at:ccl.net; Thu, 12 Aug 2004 12:58:26 +0800 Date: Thu, 12 Aug 2004 13:5:41 +0800 From: Xianhui Wu To: "chemistry:at:ccl.net" Subject: segamentation error! X-mailer: FoxMail 4.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====002_Dragon422617005805_=====" Message-ID: X-Spam-Status: No, hits=5.6 required=7.5 tests=BAD_X_HEADERS, DATE_IN_PAST_12_24,MIME_BASE64_TEXT,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. --=====002_Dragon422617005805_===== Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: base64 IA0KRGVhciBhdXRvZG9ja2VycywNCg0KICAgIEkgYW0gYSBub3ZpY2UgaW4gYXV0b2RvY2suIE5v dyBJIGhhdmUgYSByZWxhdGl2ZSBiaWcgbGlnYW5kIHRoYXQgbmVlZCBiZSBkb2NrZWQgdG8gbXkg cmVjZXB0b3IuIA0KDQogICBCZWZvcmUgSSBkbyByZWFsIGRvY2ssIGkgaGF2ZSBjaGFuZ2UgdGhl IHN0YWNrIHZhbHVlIGJ5ICd1bGltaXQgLXMgdW5saW1pdGVkJyBpbiB0aGUgJy5iYXNocmMnLiBh bmQgY2hhbmdlIHRoZSBtYXhpbXVtIGRpaGVkcmFsIGFuZ2xlIG51bWJlciB0byAzMi4NCg0KICAg SSBoYXZlIHByZXBhcmVkIGFsbCB0aGUgaW5wdXQgZmlsZXMgYnkgdGhlIGFzc2lzdGFudCBvZiBB RFQgcGFja2FnZS4gV2hlbiBJIHJ1biB0aGUgY29tbWFuZCAnIGF1dG9kb2NrMyAtcCAxZzhxX2Ff YzQuZHBmIC1sIHRlc3QuZGxmJywgdGhlICdzZWdhbWVudGF0aW9uIGZhdWx0JyBhcHBlYXJlZCBh ZnRlciAnUGFzc2luZyB0aGUgY3VycmVudCBwYXJhbWV0ZXJzIHRvIHRoZSBHZW5ldGljIEFsZ29y aXRobScuDQoNCldvdWxkIHlvdSBwbGVhc2UgZ2l2ZSBtZSBzb21lIGFkdmljZXM/IFRoYW5rcyBh IGxvdCENCg0KQmVzdCB3aXNoZXMsDQpuYW55dQ0KIKGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGh oaENCg== --=====002_Dragon422617005805_===== Content-Type: text/html; charset="GB2312" Content-Transfer-Encoding: base64 PCFET0NUWVBFIEhUTUwgUFVCTElDICItLy9XM0MvL0RURCBIVE1MIDQuMCBUcmFuc2l0aW9uYWwv L0VOIj4NCjxIVE1MPjxIRUFEPg0KPE1FVEEgaHR0cC1lcXVpdj1Db250ZW50LVR5cGUgY29udGVu dD0idGV4dC9odG1sOyBjaGFyc2V0PWdiMjMxMiI+DQo8TUVUQSBjb250ZW50PSJNU0hUTUwgNi4w MC4yNzMzLjE4MDAiIG5hbWU9R0VORVJBVE9SPjwvSEVBRD4NCjxCT0RZIHRleHQ9IzAwMDAwMCBi Z0NvbG9yPSM1MDVhNjE+DQo8VEFCTEUgYm9yZGVyQ29sb3I9IzAwMDAwMCBoZWlnaHQ9Ijk2JSIg Y2VsbFNwYWNpbmc9MCBjZWxsUGFkZGluZz0wIHdpZHRoPSI5NCUiIA0KYWxpZ249Y2VudGVyIGJv cmRlcj0xPg0KICA8VEJPRFk+DQogIDxUUj4NCiAgICA8VEQgd2lkdGg9NTAgYmdDb2xvcj0jMzQz ZTQ0PiZuYnNwOzwvVEQ+DQogICAgPFREIHZBbGlnbj10b3AgYWxpZ249bWlkZGxlIGJnQ29sb3I9 I2NjY2NjYz48QlI+DQogICAgICA8VEFCTEUgYm9yZGVyQ29sb3I9IzAwMDAwMCBoZWlnaHQ9Ijky JSIgY2VsbFNwYWNpbmc9MCBjZWxsUGFkZGluZz0wIA0KICAgICAgd2lkdGg9IjkyJSIgYm9yZGVy PTE+DQogICAgICAgIDxUQk9EWT4NCiAgICAgICAgPFRSPg0KICAgICAgICAgIDxURCB2QWxpZ249 dG9wIGFsaWduPWxlZnQgYmdDb2xvcj0jZmZmZmZmPjxGT05UIHNpemU9Mj48Rk9OVCANCmZhY2U9 y87M5T4NCiAgICAgICAgICAgIDxESVY+DQogICAgICAgICAgICA8VEFCTEUgaGVpZ2h0PSIxMDAl IiBjZWxsU3BhY2luZz0wIGNlbGxQYWRkaW5nPTAgd2lkdGg9IjkwJSIgDQogICAgICAgICAgICBi b3JkZXI9MD4NCiAgICAgICAgICAgICAgPFRCT0RZPg0KICAgICAgICAgICAgICA8VFI+DQogICAg ICAgICAgICAgICAgPFREIHZBbGlnbj10b3AgYWxpZ249bGVmdD4NCiAgICAgICAgICAgICAgICAg IDxESVY+DQogICAgICAgICAgICAgICAgICA8RElWPg0KICAgICAgICAgICAgICAgICAgPFRBQkxF IGhlaWdodD0iOTYlIiBjZWxsU3BhY2luZz0wIGNlbGxQYWRkaW5nPTAgd2lkdGg9Ijk2JSIgDQog ICAgICAgICAgICAgICAgICBib3JkZXI9MD4NCiAgICAgICAgICAgICAgICAgICAgPFRCT0RZPg0K ICAgICAgICAgICAgICAgICAgICA8VFI+DQogICAgICAgICAgICAgICAgICAgICAgPFREIHZBbGln bj10b3AgYWxpZ249bGVmdCBoZWlnaHQ9MzA+PEZPTlQgZmFjZT3LzszlPg0KICAgICAgICAgICAg ICAgICAgICAgICAgPFRBQkxFIHN0eWxlPSJXSURUSDogNDU4cHg7IEhFSUdIVDogMzg5cHgiIGhl aWdodD0iMTAwJSIgDQogICAgICAgICAgICAgICAgICAgICAgICBjZWxsU3BhY2luZz0wIGNlbGxQ YWRkaW5nPTAgd2lkdGg9IjkwJSIgYm9yZGVyPTA+DQogICAgICAgICAgICAgICAgICAgICAgICAg IDxUQk9EWT4NCiAgICAgICAgICAgICAgICAgICAgICAgICAgPFRSPg0KICAgICAgICAgICAgICAg ICAgICAgICAgICAgIDxURCB2QWxpZ249dG9wIGFsaWduPWxlZnQ+DQogICAgICAgICAgICAgICAg ICAgICAgICAgICAgICA8RElWPjxGT05UIGZhY2U9y87M5T48Rk9OVCBzaXplPTI+RGVhciANCiAg ICAgICAgICAgICAgICAgICAgICAgICAgICAgIGF1dG9kb2NrZXJzLDwvRk9OVD48L0ZPTlQ+PC9E SVY+DQogICAgICAgICAgICAgICAgICAgICAgICAgICAgICA8RElWPjxGT05UIGZhY2U9y87M5T48 Rk9OVCANCiAgICAgICAgICAgICAgICAgICAgICAgICAgICAgIHNpemU9Mj48L0ZPTlQ+PC9GT05U PiZuYnNwOzwvRElWPg0KICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgPERJVj48Rk9OVCBm YWNlPcvOzOU+PEZPTlQgDQogICAgICAgICAgICAgICAgICAgICAgICAgICAgICBzaXplPTI+Jm5i c3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7SSBhbSBhIG5vdmljZSBpbiANCiAgICAgICAgICAgICAgICAg ICAgICAgICAgICAgIGF1dG9kb2NrLiBOb3cgSSBoYXZlIGEgcmVsYXRpdmUgYmlnIGxpZ2FuZCB0 aGF0IA0KICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgbmVlZCZuYnNwO2JlIGRvY2tlZCB0 byBteSANCiAgICAgICAgICAgICAgICAgICAgICAgICAgICAgIHJlY2VwdG9yLiZuYnNwOzwvRk9O VD48L0ZPTlQ+PC9ESVY+DQogICAgICAgICAgICAgICAgICAgICAgICAgICAgICA8RElWPjxGT05U IHNpemU9Mj48L0ZPTlQ+Jm5ic3A7PC9ESVY+DQogICAgICAgICAgICAgICAgICAgICAgICAgICAg ICA8RElWPjxGT05UIHNpemU9Mj4mbmJzcDsmbmJzcDsgQmVmb3JlIEkgZG8gcmVhbCANCiAgICAg ICAgICAgICAgICAgICAgICAgICAgICAgIGRvY2ssIGkgaGF2ZSBjaGFuZ2UgdGhlIHN0YWNrIHZh bHVlIGJ5ICd1bGltaXQgLXMgDQogICAgICAgICAgICAgICAgICAgICAgICAgICAgICB1bmxpbWl0 ZWQnIGluIHRoZSAnLmJhc2hyYycuIGFuZCBjaGFuZ2UgdGhlIA0KICAgICAgICAgICAgICAgICAg ICAgICAgICAgICAgbWF4aW11bSBkaWhlZHJhbCBhbmdsZSBudW1iZXIgdG8gMzIuPC9GT05UPjwv RElWPg0KICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgPERJVj48Rk9OVCBzaXplPTI+PC9G T05UPiZuYnNwOzwvRElWPg0KICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgPERJVj48Rk9O VCBzaXplPTI+Jm5ic3A7Jm5ic3A7IEkgaGF2ZSBwcmVwYXJlZCBhbGwgDQogICAgICAgICAgICAg ICAgICAgICAgICAgICAgICB0aGUgaW5wdXQgZmlsZXMgYnkgdGhlIGFzc2lzdGFudCBvZiBBRFQg cGFja2FnZS4gDQogICAgICAgICAgICAgICAgICAgICAgICAgICAgICBXaGVuIEkgcnVuIHRoZSBj b21tYW5kICcgYXV0b2RvY2szIC1wIA0KICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgMWc4 cV9hX2M0LmRwZiAtbCB0ZXN0LmRsZicsIHRoZSAnc2VnYW1lbnRhdGlvbiANCiAgICAgICAgICAg ICAgICAgICAgICAgICAgICAgIGZhdWx0JyBhcHBlYXJlZCBhZnRlciAnUGFzc2luZyB0aGUgY3Vy cmVudCANCiAgICAgICAgICAgICAgICAgICAgICAgICAgICAgIHBhcmFtZXRlcnMgdG8gdGhlIEdl bmV0aWMgQWxnb3JpdGhtJy48L0ZPTlQ+PC9ESVY+DQogICAgICAgICAgICAgICAgICAgICAgICAg ICAgICA8RElWPjxGT05UIHNpemU9Mj48L0ZPTlQ+Jm5ic3A7PC9ESVY+DQogICAgICAgICAgICAg ICAgICAgICAgICAgICAgICA8RElWPjxGT05UIHNpemU9Mj5Xb3VsZCB5b3UgcGxlYXNlIGdpdmUg bWUgc29tZSANCiAgICAgICAgICAgICAgICAgICAgICAgICAgICAgIGFkdmljZXM/IFRoYW5rcyBh IGxvdCE8L0ZPTlQ+PC9ESVY+DQogICAgICAgICAgICAgICAgICAgICAgICAgICAgICA8RElWPjxG T05UIHNpemU9Mj48L0ZPTlQ+Jm5ic3A7PC9ESVY+DQogICAgICAgICAgICAgICAgICAgICAgICAg ICAgICA8RElWPjxGT05UIHNpemU9Mj5CZXN0IHdpc2hlcyw8L0ZPTlQ+PC9ESVY+DQogICAgICAg ICAgICAgICAgICAgICAgICAgICAgICA8RElWPjxGT05UIHNpemU9Mj5uYW55dTwvRk9OVD48L0RJ Vj4NCiAgICAgICAgICAgICAgICAgICAgICAgICAgICAgIDxESVY+PEZPTlQgZmFjZT3LzszlPjxG T05UIA0KICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgc2l6ZT0yPiZuYnNwO6GhoaGhoaGh oaGhoaGhoaGhoaGhoaGhoaGhoaE8L0ZPTlQ+PC9GT05UPjwvRElWPjwvVEQ+PC9UUj48L1RCT0RZ PjwvVEFCTEU+PC9GT05UPjwvVEQ+PC9UUj48L1RCT0RZPjwvVEFCTEU+PC9ESVY+PC9ESVY+PC9U RD48L1RSPjwvVEJPRFk+PC9UQUJMRT48L0RJVj48L0ZPTlQ+PC9GT05UPjwvVEQ+PC9UUj48L1RC T0RZPjwvVEFCTEU+PC9URD48L1RSPjwvVEJPRFk+PC9UQUJMRT48L0JPRFk+PC9IVE1MPg0K --=====002_Dragon422617005805_=====--