Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 16, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3391180
Keywords
-
Funding
- Lundbeck Foundation
- Danish National Research Foundation
- EUROHORCs
Ask authors/readers for more resources
The Lanczos method is used to efficiently obtain the linear vibrational response function for all frequencies in an arbitrary interval. The complex part of the response function gives the absorption spectrum which can subsequently be analyzed. The method provides a way to obtain global information on the absorption spectrum without explicitly converging all vibrational eigenstates of the system. The tridiagonal Lanczos matrix used to obtain the response functions needs only be constructed once for each operator. Example calculations on cyclopropene and uracil are presented. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3391180]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available