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Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction

✍ Scribed by Olivier Quinet; Benoît Champagne; Bernard Kirtman

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
46 KB
Volume
23
Category
Article
ISSN
0192-8651

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Analytical TDHF second derivatives of dy
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction
✍ Olivier Quinet; Benoît Champagne; Bernard Kirtman 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 195 KB

## Abstract Analytical calculation of second derivatives of the dynamic electronic polarizability with respect to vibrational normal coordinates has been implemented at the TDHF level of approximation. Important simplifications are obtained by using the 2__n__+1 rule and interchange relations. In a