From owner-chemistry@ccl.net Wed Aug 8 07:53:01 2012 From: "Eric Bennett ericb^pobox.com" To: CCL Subject: CCL: Is algebra necessary? Message-Id: <-47354-120808013948-26324-ueoqQ+HZW5+FrynKUsWCtw(a)server.ccl.net> X-Original-From: Eric Bennett Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=us-ascii Date: Wed, 08 Aug 2012 01:39:32 -0400 MIME-version: 1.0 (Apple Message framework v1084) Sent to CCL by: Eric Bennett [ericb|*|pobox.com] On Aug 7, 2012, at 10:40 AM, Jesse Gordon jesse.gordon/adotmatics.com wrote: > > > As to the subject question, yes, math students ask me that all the > time, and I answer, "No, it isn't REALLY necessary in real life, but > it teaches you how to think. In the Olden Days, they taught ancient > Latin and Greek for the same purpose -- so be thankful you get to > learn something that at least helps you balance your checkbook!" Let's have a society where people either don't know how, or don't care to, do some basic math to see what sort of financial products they can afford. Instead, we will let them rely on what biased third parties (ie, banks) tell them they can afford, and put programs in place to socialize the risk in the unlikely event something ever goes wrong. That will make math unnecessary and we can all go about our business confident that our ignorance of math will not have any measurable effects on a macro scale (or, even if it does, we won't know the statistical methods required to detect it... bliss!). I know a lot of problems have as much to do with people who are good at math feeding overly rosy assumptions into their models. But math ignorance by the masses (or "Innumeracy" as Hofstadter and Paulos nicely describe it) is a major contributor in the current environment. It's how you can have a poll taken by CNN where 2/3 of Americans say they want a balanced budget, but 3/4 don't want to see cuts to social security and 4/5 don't want cuts to medicare. Regardless of where you stand politically, simple math says those positions are incompatible. The "experts" who know math all agree on that. But it hasn't sunk in with the average person. I strongly suspect the stereotypical American aversion to math is a nontrivial contributor to this phenomenon. Math is necessary for society to make intelligent choices. End of discussion. Cheers, Eric From owner-chemistry@ccl.net Wed Aug 8 11:46:01 2012 From: "Stepanka Jankova jankovas[A]seznam.cz" To: CCL Subject: CCL:G: VCD TD-DFT Message-Id: <-47355-120808093956-8810-tNhtP8lFy+gZ2nGWmXSn7g#server.ccl.net> X-Original-From: "Stepanka Jankova" Date: Wed, 8 Aug 2012 09:39:53 -0400 Sent to CCL by: "Stepanka Jankova" [jankovas###seznam.cz] I have a question how to correctly compute VCD spectra by using TD-DFT method in Gaussian 09, correct sequence of the computation and correct keywords. Any help would be greatly appreciated. Stepanka Jankova jankovas*seznam.cz From owner-chemistry@ccl.net Wed Aug 8 14:14:01 2012 From: "David Gallagher gallagher.da**gmail.com" To: CCL Subject: CCL: New MOPA2012 (enhancements for enzymes, co-crystals, reactions...) Message-Id: <-47356-120808125212-29532-J0/rbYGr2Yc1fwayZv0QhA(0)server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="------------020901060001010201050504" Date: Wed, 08 Aug 2012 09:52:05 -0700 MIME-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da]![gmail.com] This is a multi-part message in MIME format. --------------020901060001010201050504 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit *New MOPAC2012 release* The production version of MOPAC2012 is now available for download. Some of the key features include: 1. New PM7 method significantly improves intermolecular energies, providing increased accuracy for condensed phase chemistry. PM7 can be applied to modeling enzyme reactions and predicting co-crystals. For accuracy details, see: http://openmopac.net/PM7_accuracy/Comparison_of_DHF.html 2. New method for predicting barrier heights in organic reactions (PM7-TS) improves accuracy of activation energy barriers by a factor of 3 over PM6. 3. MOPAC is still free for academics! For more information visit http://cacheresearch.com/mopac.html --------------020901060001010201050504 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit New MOPAC2012 release

The production version of MOPAC2012 is now available for download.

Some of the key features include:

1. New PM7 method significantly improves intermolecular energies, providing increased accuracy for condensed phase chemistry.  PM7 can be applied to modeling enzyme reactions and predicting co-crystals. For accuracy details, see: http://openmopac.net/PM7_accuracy/Comparison_of_DHF.html

2. New method for predicting barrier heights in organic reactions (PM7-TS) improves accuracy of activation energy barriers by a factor of 3 over PM6.

3. MOPAC is still free for academics!

For more information visit http://cacheresearch.com/mopac.html --------------020901060001010201050504--