2nd derivatives of the electronic energy in density functional theory

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Persistent URL	http://purl.org/net/epubs/work/29529
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Record Id	29529
Title	2nd derivatives of the electronic energy in density functional theory
Contributors	H van Dam (CCLRC Daresbury Lab.)
Abstract	This document details the equations needed to implement the calculation of vibrational frequencies within the density functional formalism of electronic structure theory. This functionality has been incorporated into the CCP1 DFT module and the required changes to the application programmers interface are outlined. Throughout it is assumed that an implementation of Hartree-Fock vibrational frequencies is available that can be modified to incorporate the density functional formalism. Employing GAMESS-UK as an example the required changes to the Hartree-Fock code are outlined.
Organisation	CCLRC , CSE , CSE-CCG
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Report	DL Technical Reports DL-TR-2001-002. 2001.		dltr-2001002.pdf	2001