From owner-nwchem-users@emsl.pnl.gov Mon Nov 6 10:22:57 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id kA6IMuJJ013092 for ; Mon, 6 Nov 2006 10:22:57 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kA6IMugn013091 for nwchem-users-outgoing-0915; Mon, 6 Nov 2006 10:22:56 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAKUMT0XKcRAZh2dsb2JhbACCcoRGDoUEAQEBCA4q X-IronPort-AV: i="4.09,392,1157353200"; d="scan'208,217"; a="7718189:sNHT32234447" X-EYOU-SPAMVALUE: 0 X-EYOU-DEALDRC: Message-ID: <362835550.05769@eyou.net> X-EYOUMAIL-SMTPAUTH: @ Message-ID: <00c801c701d0$8f2d1430$6400a8c0@nkuty> From: "Tianying Yan" To: Subject: [NWCHEM] how to re-calculate hessian every step? Date: Tue, 7 Nov 2006 02:22:44 +0800 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_00C5_01C70213.9BB0ADF0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2869 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2962 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPart_000_00C5_01C70213.9BB0ADF0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: quoted-printable Dear nwchem users, I am now doing saddle point search with nwchem. Since the saddle point = search is quite sensitive to the eigenvectors, I want the program to = re-calculate hessian every search step, but NOT update it. Is there any = option to do hessian calculation every step during geometry = optimization? Any suggestions would be highly appreciated! Regards, Tianying By the way, I am using nechem4.7. ------=_NextPart_000_00C5_01C70213.9BB0ADF0 Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: quoted-printable

Dear nwchem users,

I am now doing saddle point search with = nwchem.=20 Since the saddle point search is quite sensitive to the eigenvectors, I = want the=20 program to re-calculate hessian every search step, but NOT update it. Is = there=20 any option to do hessian calculation every step during geometry = optimization?=20 Any suggestions would be highly appreciated!

Regards, Tianying

By the way, I am using=20 nechem4.7.

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