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 ABSTRACT
It is not always easy to give a paper on the applications of certain computing techniques to a highly specialized branch of science. On the other hand, theoretical chemistry is already one of the biggest "customers" of numerical computing in science and offers a wide potential of nonnumerical problems to be solved as well. Being an independent software house eager to gain practical experience in this rather new field of computing, we were very glad that wie could start on some real-world scientific problems rather than implementing yet another formula manipulation system of doubtful practical use. The purpose of this paper is to present a rough overview of theoretical chemistry and the kind of formula manipulation the practical worker encounters in this field of science.
REFERENCES
Note: OCR errors may be found in this Reference List extracted from the full text article. ACM has opted to expose the complete List rather than only correct and linked references.
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1
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H.Preuß, Z. Naturforschg. <u>13a</u>, 364 (1958)
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2
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P. Schnupp, Intern. J. Quantum Chem. <u>2</u>, 349 (1968)
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3
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P. Schnupp, Intern. J. Quantum Chem. <u>2</u>, 599 (1968)
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4
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H. Preuß, Theoret. Chim. Acta (Berl.) <u>2</u>, 344 (1964)
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5
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F. A. Matsen, Adv. Quantum Chem. <u>1</u>, 59 (1964)
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6
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G. Heldmann, P. Schnupp, J. Computational Phys. <u>3.</u> 208 (1968)
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7
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P. Schnupp, "PERTRAN - eine experimentelle Erweiterung von FORTRAN zur Verarbeitung von Algebraelementen über der symetrischen Gruppe", Spezieller Arbeitsbericht der Gruppe Quantenchemie, Max-Planck-Institut für Physik und Astrophysik, München, MPI-PAE/QCG-10/68
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8
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P. Schnupp, PRØFØRMA, Entwurf eines FØRTRAN-Makroprozessors für nicht-numerische Formelverarbeitung", München, 1969
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