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Historical portraits early experiences in quantum chemistry

9 Historical portraits early experiences in quantum chemistry [Pg.82]

The first thing to do was to obtain a copy of Roald Hoffmann s Extended Hiickel program. This was quite easy through a memorable institution called the Quantum Chemistry Program Exchange (QCPE)[20]. We wrote a letter, and after a few weeks [Pg.82]

Bartolotti, L. J. Flurchick, K. An introduction to density functional theory. Reviews in Computational Chemistry, Vol. 7, edited by K. B. Lipkowitz and D. B. Boyd, 1995, VCH, New York pp. 187-216 Ziegler, T. Approximate density functional theory as apractical tool in molecular energetics and dynamics, Chem. Revs. 1991, 91, 651-667 ref. [15], density functionals atp. 321ff. [Pg.86]




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