Calculations of molecular wave functions in terms of modulated plane waves |
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| Authors: | M Morandi Cecchi O Salvetti |
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| Institution: | (1) Istituto di Elaborazione dell'Informazione del C.N.R. and Istituto di Chimica Fisica dell'Università di Pisa, Italy;(2) Istituto di Chimica Fisica dell'Università di Pisa, Italy |
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| Abstract: | The possibility of representing molecular orbitals in terms of a many centre expansion of modulated plane waves is discussed. All integrals appearing in the usual SCF procedure for the calculation of the energy are obtained in an analytical form. The resulting formulae are rather simple to be evaluated.
Zusammenfassung Es wird die Möglichkeit, Molekülorbitale mittels einer Mehrzentrenentwicklung von modulierten ebenen Wellen darzustellen, diskutiert. Alle Integrale, die in einer SCF-Rechnung üblichen Typs (z. B. CNDO) erscheinen, werden in einer einfach auszuwertenden analytischen Form angegeben. |
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