From owner-chemistry@ccl.net Sat May 5 12:13:00 2007 From: "sikander azam syedazam2008 . gmail.com" To: CCL Subject: CCL:G: g03 Message-Id: <-34193-070504062040-27862-Vd4FZmAF9v3BJ6giGEpnSg{}server.ccl.net> X-Original-From: "sikander azam" Content-Type: multipart/alternative; boundary="----=_Part_14783_22916490.1178270438151" Date: Fri, 4 May 2007 11:20:38 +0200 MIME-Version: 1.0 Sent to CCL by: "sikander azam" [syedazam2008|-|gmail.com] ------=_Part_14783_22916490.1178270438151 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline My problem is when I use the g03 for the geometry optimization using the command job line: # opt b3lyp/3-21g** the results are not much different from the starting structure even when I give a high energy geometry structure, the gaussian does not change it to the lowest energy structure just few changes in the bonds lengths. In other words the Gaussian does not change the geometry to the lowest energy structure, although it gaves me the energy. why? And what is the keywords available for getting the lowest energy structure?? can you help me please? ------=_Part_14783_22916490.1178270438151 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
My problem is when I use the g03 for the geometry optimization using the command job line:
# opt b3lyp/3-21g**
the results are not much different from the starting structure even when I give a high energy geometry structure, the gaussian does not change it to the lowest energy structure just few changes in the bonds lengths. In other words the Gaussian does not change the geometry to the lowest energy structure, although it gaves me the energy.  why?
And what is the keywords available for getting the lowest energy structure??


can you help me please?
------=_Part_14783_22916490.1178270438151-- From owner-chemistry@ccl.net Sat May 5 12:47:00 2007 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas%%chem.elte.hu" To: CCL Subject: CCL:G: Question about coding in Gaussian Message-Id: <-34194-070505113430-13759-Yz55mH/NEoc1dA2geEAyXg*server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sat, 05 May 2007 17:32:06 +0200 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas++chem.elte.hu] Hi, It seems to be a simple problem. If you want using a COMMON block to transfer data between different executables, you have to make sure it is written out to the read-write file and then in the other program it is read and the COMMON block is initialized. Best wishes, Ödön On Fri, 2007-05-04 at 11:41 -0400, george li lgh19721031*hotmail.com wrote: > Sent to CCL by: "george li" [lgh19721031-$-hotmail.com] > Hi CCLers, > > I am new programmer for Gaussian(03). I am trying to use COMMON block to transfer some data between different subroutines, but when I do this, in the sender subroutine (say L101.F) it is OK, which shows all correct values for the variables, but in receiver subroutines (say L301.F) it cannot show correct values, which all of them are zero. > > Compilation is no problem. > > Could you give me some hints for how to use COMMON block in Gaussian codes? > > Thank you very much!!! > > Have a great weekend!!!> > > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Sat May 5 18:18:01 2007 From: "Hod Greeley hod-ccl(-)greeley.org" To: CCL Subject: CCL:G: Question about coding in Gaussian Message-Id: <-34195-070505170949-24010-PXHWgyUKY9SxSf4Ti5LbFw*server.ccl.net> X-Original-From: "Hod Greeley" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Sat, 5 May 2007 12:00:29 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Hod Greeley" [hod-ccl=greeley.org] Hi, one person has already suggested that you have a conflict in data sizes. If your common block really has all zeros, this is unlikely to be the problem. My first thought is to wonder if you don't either simply have a typo (the common block names aren't identical) or that you aren't actually calling the initialization routine before the one where you're getting all zeros. In problems like this, I sometimes find it most helpful to try a reductionist approach. Try writing your own simple program with two routines, one to fill a common block and another to check the values (the simplest code you can try). If that works, start building in the simplest ways toward the code that does what you're trying to do (maybe write a simple routine that fills the common block then calls the Gaussian routine you want). This will often reveal your error or misunderstanding quickly. Best, Hod > > Sent to CCL by: "george li" [lgh19721031-$-hotmail.com] > Hi CCLers, > > I am new programmer for Gaussian(03). I am trying to use COMMON block to > transfer some data between different subroutines, but when I do this, in > the sender subroutine (say L101.F) it is OK, which shows all correct > values for the variables, but in receiver subroutines (say L301.F) it > cannot show correct values, which all of them are zero. > > Compilation is no problem. > > Could you give me some hints for how to use COMMON block in Gaussian > codes? > > Thank you very much!!! > > Have a great weekend!!!> > > >