Affiliated to Organic Chemistry and Catalysis.
Note on the calculation of analytical Hessians in the zeroth-order regular approximation (ZORA)
Article first published online: 31 MAR 2006
Copyright © 2006 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Dedicated to the memory of Jaap G. Snijders
Volume 106, Issue 12, pages 2525–2528, 2006
How to Cite
van Lenthe, J. H. and van Lingen, J. N. J. (2006), Note on the calculation of analytical Hessians in the zeroth-order regular approximation (ZORA). Int. J. Quantum Chem., 106: 2525–2528. doi: 10.1002/qua.21047
- Issue published online: 19 JUN 2006
- Article first published online: 31 MAR 2006
- Manuscript Accepted: 9 DEC 2005
- Manuscript Received: 2 OCT 2005
- analytical Hessian;
- scalar relativistic
The previously proposed atomic zeroth-order regular approximation (ZORA) approach, which was shown to eliminate the gauge dependent effect on gradients and to be remarkably accurate for geometry optimizations, is tested for the calculation of analytical second derivatives. It is shown that the resulting analytic second derivatives are indeed exact within this approximation. The method proves to yield frequencies that are remarkably close to the experimental frequency for uranium hexafluoride but less satisfactory for the gold dimer. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006