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A new time-dependent approach to the direct calculation of reaction rates

✍ Scribed by Manthe, Uwe

Book ID
115482591
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
461 KB
Volume
102
Category
Article
ISSN
0021-9606

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A "direct" scheme to compute Fock matrices in the timedependent Hartree-Fock-Roothaan method is presented. Applicability of the method to compute frequency-dependent (hyper)polarizabilities of large organic molecules on low-end workstations is illustrated by considering three model systems, hexapent