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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
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
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