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Reduced interaction matrix for doubly-excited configurations and the correlation energy by a partitioning method

โœ Scribed by William J. Taylor


Book ID
111708434
Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
349 KB
Volume
26
Category
Article
ISSN
0009-2614

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Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec