From chemistry-request@server.ccl.net Thu Mar 27 02:14:46 2003 Received: from century.fen.bilkent.edu.tr ([139.179.97.100]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2R7Eie12404 for ; Thu, 27 Mar 2003 02:14:44 -0500 Received: from fen.bilkent.edu.tr (fenII-124.fen.bilkent.edu.tr [139.179.97.239]) by century.fen.bilkent.edu.tr (8.12.8/8.12.8) with ESMTP id h2R79Iga016074 for ; Thu, 27 Mar 2003 09:09:20 +0200 (EET) Message-ID: <3E82A5D1.4030605@fen.bilkent.edu.tr> Date: Thu, 27 Mar 2003 09:18:41 +0200 From: Ulrike Salzner Organization: Bilkent University User-Agent: Mozilla/5.0 (Windows; U; Win98; en-US; rv:0.9.4) Gecko/20011128 Netscape6/6.2.1 X-Accept-Language: en-us MIME-Version: 1.0 To: chemistry@ccl.net Subject: MPA in G98] Content-Type: multipart/mixed; boundary="------------070606070805050709010207" This is a multi-part message in MIME format. --------------070606070805050709010207 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Thanks to everyone who replied to my question. It seems that G98 can not perform this task. I received two links to programs, one commercial, one free of charge. The original answers are given below. I tried to install Reinaldo's program on a PC running Linux RedHat 7.2. Since the program requires gcc3, I tried to install this as well. Unfortunately, I ended up with tons of dependencies. So I tried to get the list of things which were shown to be missing. This resulted in more dependencies for every item I tried to install. Finally, I got lost and gave up. Is this the way it goes or am I doing something wrong? I am not very accomplished with Linux, just getting by. Regards, Uli Summary: Hello, is it possible to print individual summations of the Mulliken populations with G98 like in Mullikens 1955 paper? In particular, I would need the populations of basis functions in a given MO. Thanks, Uli Salzner Hi, I wrote a program to calculate the Mulliken pop analysis that gaussian doesn't. It needs a log file with the overlap matrix and all the coeffs in the mo-lcao expansion. You could have a try at it. It is available > from my web page at http://www.quimica.unlp.edu.ar/cequinor/rpd_en.htm under "software development". I called it MullPop. Let me know if it is useful for your purposes and/or if you have any problems during compilation/running. Hope this helps. Regards, Reinaldo Hello, you can do all this with the following program (it will "post-process" gaussian output files): http://www.obbligato.com/software/aomix/ With regards, Dr. S.I. Gorelsky Department of Chemistry, Stanford University Box 155, Mudd Bldg., 333 Campus Drive, Stanford, California 94305-5080 U.S.A. Brian Salter-Duke wrote: Hi Uli, I wrote a patch for G98 some years ago that does this in part. It sums the populations in each MO of all basis functions that have the same l value. I use it see if there is mixing between d and valence orbitals in 3rd row systems. I sent it to Gaussian but I do not think they want to put it in. If you want it, I can sort it out for you in a couple of days, but I'm pretty busy until Friday. Brian. --------------070606070805050709010207 Content-Type: message/rfc822; name="nsmail.eml" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="nsmail.eml" Message-ID: <3E82A229.3040801@fen.bilkent.edu.tr> From: Ulrike Salzner To: chemistry@ccl.com Subject: MPA in G98 Date: Thu, 27 Mar 2003 02:03:05 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) X-MS-Embedded-Report: Content-Type: text/plain; charset="iso-8859-1" Thanks to everyone who replied to my question. It seems that G98 can not perform this task. I received two links to programs, one commercial, one free of charge. The original answers are given below. I tried to install Reinaldo's program on a PC running Linux RedHat 7.2. Since the program requires gcc3, I tried to install this as well. Unfortunately, I ended up with tons of dependencies. So I tried to get the list of things which were shown to be missing. This resulted in more dependencies for every item I tried to install. Finally, I got lost and gave up. Is this the way it goes or am I doing something wrong? I am not very accomplished with Linux, just getting by. Regards, Uli Summary: Hello, is it possible to print individual summations of the Mulliken populations with G98 like in Mullikens 1955 paper? In particular, I would need the populations of basis functions in a given MO. Thanks, Uli Salzner Hi, I wrote a program to calculate the Mulliken pop analysis that gaussian doesn't. It needs a log file with the overlap matrix and all the coeffs in the mo-lcao expansion. You could have a try at it. It is available > from my web page at http://www.quimica.unlp.edu.ar/cequinor/rpd_en.htm under "software development". I called it MullPop. Let me know if it is useful for your purposes and/or if you have any problems during compilation/running. Hope this helps. Regards, Reinaldo Hello, you can do all this with the following program (it will "post-process" gaussian output files): http://www.obbligato.com/software/aomix/ With regards, Dr. S.I. Gorelsky Department of Chemistry, Stanford University Box 155, Mudd Bldg., 333 Campus Drive, Stanford, California 94305-5080 U.S.A. Brian Salter-Duke wrote: Hi Uli, I wrote a patch for G98 some years ago that does this in part. It sums the populations in each MO of all basis functions that have the same l value. I use it see if there is mixing between d and valence orbitals in 3rd row systems. I sent it to Gaussian but I do not think they want to put it in. If you want it, I can sort it out for you in a couple of days, but I'm pretty busy until Friday. Brian. -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net --------------070606070805050709010207--