From toukie@zui.unizh.ch Fri Jun 24 03:22:44 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id CAA08390; Fri, 24 Jun 1994 02:42:49 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA06785; Fri, 24 Jun 94 08:42:43 +0200 X-Nupop-Charset: British Date: Fri, 24 Jun 1994 07:39:36 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <27595.toukie@zui.unizh.ch> To: chemistry@ccl.net, toukie@zui.unizh.ch Subject: "Stacking" MOPAC or HyperChem Dear Netters, Does anyone know if it is possible to "stack" molecules in MOPAC 6.0 or HyperChem 3.0 such that after an AM1 or PM3 calculation for one molecule is completed the programme will automatically go on to perform a like calcu- lation on a second molecule, hten a third molecule, &c.? If it is indeed possible, kindly send detailed instructions. Thanks in advance to all responders. Sincerely, S. Shapiro Abt. orale Mikrobiol. allg. Immunol. Zahnaerztl. Inst. der Univ. ZH Plattenstr. 11 Postfach CH-8028 Zuerich, Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... +1) 261'56'83 From toukie@zui.unizh.ch Fri Jun 24 03:35:35 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id CAA08384; Fri, 24 Jun 1994 02:38:01 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA06733; Fri, 24 Jun 94 08:37:57 +0200 X-Nupop-Charset: British Date: Fri, 24 Jun 1994 07:34:41 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <27309.toukie@zui.unizh.ch> To: chemistry@ccl.net, toukie@zui.unizh.ch Subject: Energy barriers to CD3,CT3 rotations Dear CCLers, Does anyone know of literature references or unpublished information re calculated or experimental values for energy rotation barriers for isotopi- cally-substituted methyl groups in molecules such as ethane (H3C-CH3 vs. H3C-CD3 vs. H3C-CT3), 1,2-dimethylbenzene, or perhaps other chemical species? MOPAC is insensitive to such isotopic substitutions vis-a'-vis heats of formation. Thanks to all responders in advance. Sincerely, S. Shapiro Abt. orale Mikrobiol. allg. Immunol. Zahnaerztl. Inst. der Univ. ZH Plattenstr. 11 Postfach CH-8028 Zuerich, Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... +1) 261'56'83 From Patrick.Bultinck@rug.ac.be Fri Jun 24 06:22:47 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.9/930601.1506) id FAA09240; Fri, 24 Jun 1994 05:34:44 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA09143 (5.67b/IDA-1.5 for ); Fri, 24 Jun 1994 11:33:45 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA05220; Fri, 24 Jun 94 11:30:41 +0200 Date: Fri, 24 Jun 1994 11:30:40 +0200 (MET DST) From: Patrick Bultinck Subject: basis set dependency of elec. pot. To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 561 Hello netters, Does anybody have a reference, or rather an opinion or experience with the basisset dependance of the electrostatic potential. I would like to fit the charges to this potential since the n-dep. in S^nPS^(1-n) in Mulliken (n=0) and Lowdin PA (n=0.5) scares me off a little. That is why I would like to know how the basis set dep. of the elect. pot. behaves compared with the MPA and LPA approaches... Any comments much appreciated, (let me know if interested in a summary) Patrick, University of Ghent, Belgium, Patrick.Bultinck@rug.ac.be From boehm@mulliken.cem.msu.edu Fri Jun 24 17:22:55 1994 Received: from msu.edu for boehm@mulliken.cem.msu.edu by www.ccl.net (8.6.9/930601.1506) id RAA15520; Fri, 24 Jun 1994 17:03:31 -0400 Received: from mulliken.cem.msu.edu by msu.edu (IBM VM SMTP V2R2) with TCP; Fri, 24 Jun 94 17:04:26 EDT Received: by mulliken.cem.msu.edu (920330.SGI/911001.SGI) for @msu.edu:CHEMISTRY@ccl.net id AA02011; Fri, 24 Jun 94 17:03:27 -0400 Date: Fri, 24 Jun 94 17:03:27 -0400 From: boehm@mulliken.cem.msu.edu (Randy Boehm) Message-Id: <9406242103.AA02011@mulliken.cem.msu.edu> To: CHEMISTRY@ccl.net Subject: YSN_response Okay, I've restrained myself long enough. The issues raised by Bob Zacher and YSN are very important issues that deserve the undivided attention of the entire scientific community as well as all US citizens. There is an ACS meeting in Washington DC in August. How many of you out there agree that a march on the capital in protest of US immigration policy sometime that week would be a worthy excursion? (respond to boehm@slater.cem.msu.edu) Now for my two cents worth. Karl Irikura responded to the YSN note by claiming they were facist and xenophobic. Frankly, this is precisely the kind of unwarranted, emotion-based attack that has intimidated people for decades, and has stifled honest dialogue for too long. He also defends the US policy by making two points. 1) "Brain drain is great for the receiving country" 2) Protectionism helps only the special interest and hurts everyone else. I argue with each of these points. To say that we benefit by importing intelligent people from overseas implies that we have someplace to put these people (in the job market) without displacing our own (homegrown) intellectuals. (And yes, contrary to popular belief the USA does produce a significant number of intelligent people.) Furthermore, once you accept that our own people are being displaced, one has to question whether they are being displaced with more qualified personnel or simply a cheaper labor force. Science is not unlike many other proffessions. Communication is critally important to us. Yes, Mr. Irikura I have noticed how thin our journals would be in the absence of foreign contributions. I have also noticed how poorly written many of those foreign contribution are. One has to wonder, if a group of (usually 2-3) researchers can not construct an English sentence without gross gramitical errors, how can they possibly be effective communicators. I know what it is like to sit through a university class (THAT I PAID GOOD MONEY TO ATTEND) with a foreign instructor that was basically impossible to understand. (Why even go through the motions of a lecture: just hand the students a book and let them compete!) Of coarse, communication can be just as important in an industrial setting where one has to participate in a team and be able to communicate results to a manager who may have used the "duck-and-cover" philosophy regarding science while going through school. To close this point, communication is not only about talking and writing, but also about reading and listening. It will take a real solid arguement to convince that this barrier does not radically hinder ones ability to learn a difficult subject. Next, the statement implies that the immagrants will not export a sizable fraction of their pay etc. back to their homeland: I have observed the exact opposite, and I wholely believe my observations are typical. Finally, to produce the kind of surplus of highly trained intellectuals is not neccessarily good, even in the absence of communication barriers. Most chemists are perfectly capable of synthesizing illicit drugs and explosives. Indeed, most scientists would be very capable criminals if that were the path they wanted to follow. When the kind of surplus crops up that we have today, people become desperate and angry and such people turn to desparate measures to make a LIVING. I'm not convinced that society is better off by artificially creating desparate people. Regarding the second point. I think Mr. Irikura is confused about the meaning of "protectionism". Protectionism implies that some group is being given protection from foreign competition while the majority of other groups is not. We now have an immagration policy that is the inverse of this: A small group (of the most hard-working and talented) is being subjected to unfair competition (unfair defended later) while the majority of other groups are not. When I read Mr. Zacher's original posting, I got the impression that he would simply call for scientists to be treated like everyone else, although he SAID nothing to this effect. Anthony Duben writes "deja vu all over again", with a sympathetic tone. I understand the tendancy one has to compare one situation to another and to conclude similarity based on a handful of common features. I, for one, think it is unreasonable to compare the current jobs depression to the jobs recession in the chemical industry faced 25 years ago. 1) The duration and severity of the '69 recession was shorter and shallower than what we face today (see the October 93 issue of C&E News: "Employment Outlook..."). This means that a much higher percentage of scientists, especially young scientists are being effected than ever before. 2) The current jobs depression coincides with a global jobs recession, making it very difficult for scientists to migrate into alternative professions. 3) The entering workforce is different: - The capital investment most of us have made in education is greater. - The time required to get a Ph. D. is greater. - The competition in the classrooms is more fierce. - The time one is expected to spend in temporary or soft-money positions prior to permanant employment is much greater. 4) The country is differect: (see "Statistical Abstracts of the United States" compiled by the U.S. Census Bureau: 1970 and 1992) - Per Capita Violent Crime is up 20% - Government spending relative to personal income is up 20%, to nearly 50%. So the government is less likely to bail us out by spending, and frankly they shouldn't. When I worked for the Idaho National Engineering Laboratory, I saw profound waste. One scientist, who happened to be foreing born, worked 3 hours per day, did nothing but talk/argue (about science) during those 3 hours, and "made-up" for his absences by coming in at night once a week, when he would do the science he would argue about for the remainder of the weak. (For this he was not disciplined, rather he was promoted!) Another scientist, who happened to be U.S. born, showed up for work roughly three days per week, spent the first two hours of every day engaged in the office gossip/coffee ritual and left promtly at 5 pm every day. (This went on for 3-4 years before he was finally fired.) At the same time, indiscriminate rifts were taking place all over the lab, and reorganization was a quarterly endeavor. Folks, the tax payers of this country can not afford to continue to support these kind of boon-doggles, and they won't. - The ratio of tax payers to the total pop. is up 25%, but is now falling sharply. In 1970 it was rising sharply. - The EEOC policies have generated gross revearse discrimination that never used to exist. Not only are we letting more foreign scientists into this country than ever before, we have an EEOC that gives them instant preferential treatment once they obtain their citizenship. To those who would argue with this, and I know there are many, I say don't be naive. I base my claim on four independent statements made by individuals I trust. Three of them have served on hiring committees in chemistry, and each claimed that the best qualified person(s) were (or would be) passed up in order to offer the position to a minority candidate. The fourth statement originated with an EEOC officer for one of the private companies in this area. Her company is one that wants to base its hiring decisions largely on test scores, where the tests are issued by the company and are supposedly concerned with the tasks the new hiree would be expected to perform. The federal government decided this company had too few minorities on their payroll so they ordered the company to pass up well-qualified caucasions, who do well on the tests, in favor of underqualified minorities, who are (according to order) to be trained at company expense so they can pass the test(s). To those who still won't accept this as fact, I challenge you to have a disinterested secretary sift through all application materials, including reference letters, to strike out all clues to gender, race and national origin the next time you are asked to contribute to a hiring decision. (The complexion etc. of your forceforce should reflect the complexion etc. of your interview lists.) (Or even the next time you review a paper for that matter.) Wouldn't it make a lot more sense to bring equity into the primary and secondary schools and encourage institutions hire the most qualified applicants. In closing I have one last suggestion (not terribly serious). Instead of forcing primarily young scientists to face the current jobs depression on their own, let's fire all scientists today and then resupply the workforce force with "the best qualified" applicants among us. I'll bet then there would be a lot more interest in these issues. Randall C. Boehm, Scientist boehm@slater.cem.msu.edu