From chemistry-request@server.ccl.net Sat Feb 26 16:14:39 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA06301 for ; Sat, 26 Feb 2000 16:14:38 -0500 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JMD8VFYRDA0015K1@trentu.ca> for chemistry@ccl.net; Sat, 26 Feb 2000 15:06:37 EST Date: Sat, 26 Feb 2000 15:10:22 -0500 From: elewars Subject: ADD TO PPP SUMMARY To: chemistry@ccl.net Message-id: <38B8332E.37ECED9C@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Sat Feb 26 This came just after I posted my summary; please add it as answer #7. EL ====== -------- Original Message -------- Subject: Re: CCL:PPP METHOD SUMMARY Date: Wed, 23 Feb 2000 18:03:56 -0800 From: "Mark A. Thompson" To: elewars References: <38B432EE.9FAD8915@trentu.ca> If you want to calculate UV/vis spectra, you could try the INDO/s method of Zerner and coworkers. As John McKelvey stated, it's not an appropriate method for optimizing geometries, but does a good job on low-energy electronic excited states. I used it for several papers on the bacteriochlorophyll array in the bacterial photosynthetic reaction center (J. Phys Chem vol 99, 1995 p. 6374-6386, J. Phys. Chem. vol 100, 1996, 14492-14507 : and other Thompson references therein). I give away a PC version of the program for doing INDO/s calculations. It can be obtained at: http://www.seanet.com/~mthompson/ArgusLab/index.htm Mark Thompson ----- Original Message ----- From: elewars To: Sent: Wednesday, February 23, 2000 11:20 AM Subject: CCL:PPP METHOD SUMMARY