From owner-chemistry@ccl.net Mon Jan 10 08:48:00 2011 From: "Piotr Nowak omenthegreat|a|gmail.com" To: CCL Subject: CCL:G: Gaussian: IOp(1/40) and saddle point optimization Message-Id: <-43587-110109210306-26617-v+EhYrnItyNRa4bBgdWFlg!A!server.ccl.net> X-Original-From: Piotr Nowak Content-Type: multipart/alternative; boundary=0022152d5f71b0df650499745d52 Date: Mon, 10 Jan 2011 03:02:53 +0100 MIME-Version: 1.0 Sent to CCL by: Piotr Nowak [omenthegreat!^!gmail.com] --0022152d5f71b0df650499745d52 Content-Type: text/plain; charset=ISO-8859-1 Dear CCL users, According to http://www.gaussian.com/g_tech/g_iops/ov1.htm#1-40 one can recalculate the Hessian every N optimization steps - IOp(1/40=N). Unfortunately this seems to be completely ignored when combined with transition state optimization because "opt(calcfc/calcall)" keyword is still necessary and overrides IOp setting. Does anyone know how to solve this problem? Best regards, PN -- Piotr Nowak PhD student University of Groningen Stratingh Institute for Chemistry Nijenborgh 4 9747 AG Groningen The Netherlands http://www.google.com/profiles/omenthegreat --0022152d5f71b0df650499745d52 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL users,

According to=A0http://www.gaussian.com/g_tech/g_iops/ov1.htm#1-40<= /a>=A0one can recalculate the Hessian every N optimization steps - IOp(1/40= =3DN). Unfortunately this seems to be completely ignored when combined with= transition state optimization because "opt(calcfc/calcall)" keyw= ord is still necessary and overrides IOp setting. Does anyone know how to s= olve this problem?

Best regards,
PN

--
Piotr Nowak
PhD student
Univers= ity of Groningen
Stratingh Institute for Chemistry=A0
Nijenborgh 49747 AG Groningen
The Netherlands
http://www.google.com/profiles/omenthegreat
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