Re: CCL:a bit more on molecular computational chemistry

I personally think that computational chemistry should
 be attached to specific chemical disciplines. In that
 way, the scientific concepts in a corresponding field
 can be well respected, and we can maintain the
 integrity of the physical sciences.
 As I discussed in my 3 preprint papers
 (http://www.ccl.net/cgi-bin/ccl/message.cgi?2002+10+19+003),
 there have been some mistakes in pursuing an
 independence of computational chemistry for the last
 decades. For example, there has been a trend that
 chemical events are ?explained? merely by some numbers
 or signs generated by the computational processes,
 while the meanings of the numbers and signs are not
 clear in the corresponding scientific discipline or in
 the physical reality. When I read Fukui?s Nobel
 lecture
 (http://www.nobel.se/chemistry/laureates/1981/fukui-lecture.html,
 also published in Science and Angew. Chem. Int. Ed.),
 I was even confused by what the scientific definition
 of  ?potential energy? is. His lecture implies to me
 the potential energy is about the stabilization and
 destabilization of the orbitals. After solving the
 S-equation, some existing mechanistic theories were
 rejected by creating a new ?theory?. I doubt that a
 process of solving a mathematical equation can create
 a new ?scientific? theory without going back to the
 physical reality in that particular discipline.
 Just my personal opinions.
 Sengen
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