On Dec 12, 2007, at 8:21 AM, Rene Fournier renef+*+yorku.ca
wrote:
>
> 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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>>
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>>
***********************************************************
>> Dr.
Christoph Etzlstorfer Phone:
*43-732-2468-8750
>> Universitaet Linz
Fax: *43-732-2468-8747
>>
A-4040 Linz E-mail:
christoph.etzlstorfer,+,
jku.at>> Austria
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