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Péter R. Surján: A Festschrift from Theoretical Chemistry by Ágnes Szabados, Mihály Kállay, Péter G. Szalay

By Ágnes Szabados, Mihály Kállay, Péter G. Szalay

In this Festschrift devoted to the sixtieth birthday of Péter R. Surján, chosen researchers in theoretical chemistry current examine highlights on significant advancements within the box. initially released within the magazine Theoretical Chemistry bills, those awesome contributions are actually on hand in a hardcover print layout, in addition to a distinct digital variation. This quantity presents helpful content material for all researchers in theoretical chemistry and should specially gain these study teams and libraries with constrained entry to the journal.

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11–14]); we are not going to discuss them here in any detail. All of them (including, of course, CECA itself) are a posteriori means of analysis, that is, they can be applied after a conventional ab initio SCF calculation has been performed, in order to elucidate the results of the latter. The aim of the present paper is to use the same integral approximation scheme in order to develop an approximate ab initio scheme of a priori calculations, in which one needs not to calculate any three- and four-center integrals.

Mezey PG (1982) Int J Quant Chem 22:101–114 8. Mezey PG (1982) Chem Phys Lett 87:277–279 9. Mezey PG (1983) Int J Quant Chem 24:523–526 10. Mezey PG (1984) Can J Chem 62:1356–1357 11. Mezey PG (1984) J Chem Phys 80:5055–5057 12. Mezey PG (1985) J Am Chem Soc 107:3100–3105 13. Mezey PG (1985) Surf Sci 156:597–604 14. Mezey PG (1986) Int J Quant Chem 29:85–99 15. Mezey PG (1986) Int J Quant Chem 29:333–343 16. Otto P, Ladik J, Mezey PG (1987) J Math Chem 1:85–96 17. Cassam-Chenaï P, Chiaramello J-M, Mezey PG (2008) J Math Chem 44:981–987 18.

Otto P, Ladik J, Mezey PG (1987) J Math Chem 1:85–96 17. Cassam-Chenaï P, Chiaramello J-M, Mezey PG (2008) J Math Chem 44:981–987 18. Mezey PG (2007) AIP Conf Proc 963:513–516 19. Mezey PG (2012) AIP Conf Proc 1504:725–728 20. Mezey PG (2015) J Phys Chem A 119:5305–5312 21. Mezey PG (2015) Topological tools for the study of families of reaction mechanisms: the fundamental groups of potential surfaces in the universal molecule context. In: Alikhani E, Chauvin R, Lepetit C, Silvi B (eds) Applications of topological methods in molecular chemistry.

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