Sent to CCL by: Rene Fournier [renef\a/yorku.ca]
David Craig and Robert Parr first used "ab initio" in quantum
chemistry,
see
http://www.quantum-chemistry-history.com/Parr1.htm
Near the middle of that page, Parr recounts:
" Craig and I published this paper on "configuration interaction in
benzene", where we took the pi-system and did essentially a complete
configuration interaction calculation on it.
That has some trivial historical interest in that it was there that
the
word, the term ab initio was introduced. Craig and Ross had computed
everything from the start in London and I had personally computed
everything from start in Pittsburgh. Then we compared our answers
when we
were finished- This involved computing of all the integrals as
best as
they could be done and selecting the configurations to mix for the
ground
and exited states because there were electronic states that were of
experimental interest and we checked our answers one against each
other
when we were finished. And what the paper says is, that these
calculations
were done ab initio by Craig and Ross and by me, independently. And
Mulliken later said that this was the introduction of the term ab
initio
into quantum chemistry. In the short review that you have, I talk
about
this and reproduce a picture of a letter from Craig to me where he
uses
the term ab initio in a different context. So ab initio was
introduced in
the quantum chemistry by Craig in a letter to me and I put it
into the
manuscript. That's where ab initio came from. "
Funny thing is Parr later became a champion of Density Functional
Theory
and for many years (70's, 80's) DFT practitioners were often
criticized
for doing calculations that were not "ab initio". I think
views
have
changed now; "first-principles" was introduced probably to say
"mostly
not empirical" but without the implications "ab initio" had
acquired
over
the years. The term "ab initio calculation", as it's commonly used,
very rarely refers to a calculation "devoid of empiricism", for
example
the choice of basis set parameters is almost always empirical,
see discussion on
http://www.ccl.net/chemistry/resources/messages/2001/11/28.002-
dir/index.html
Rene Fournier Office: 303 Petrie
Chemistry Dpt, York University Phone: (416) 736 2100 Ext. 30687
4700 Keele Street, Toronto FAX: (416)-736-5936
Ontario, CANADA M3J 1P3 e-mail: renef*_*yorku.ca
On Wed, 12 Dec 2007, Christoph Etzlstorfer christoph.etzlstorfer .
jku.at wrote:
There is a story about that in Michael J.S. Dewars biography "A
semiempirical life", American Chemical Society, 1992, p. 129.
Best regards
Christoph
Am 11.12.2007 um 03:13 schrieb Tommy Ohyun Kwon ohyun.kwon _
chemistry.gatech.edu:
Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon .
chemistry.gatech.edu]
Dear CCLers;
I would appreciate it if anyone could tell me who used the term of
"ab initio
calculations" first.
Thank you very much for your kind attention.
Best wishes,
Tommy
--
Tommy Ohyun Kwon, Ph.D
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
Email: ohyun.kwon]*[chemistry.gatech.edu
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