Complete active space self-consistent field and multireference configuration interaction studies of the low-lying excited states of the ClO–H2O radical complex
Yumin Li, Joseph S. Francisco
Abstract
Yumin Li, Joseph S. Francisco
Abstract
The vertical excited states for the three lowest excited states of the ClO–H2O radical complex are calculated with complete active space self-consistent field and multireference configuration interaction and methods. A new state unique to the complex is reported.
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The vertical excited states for the three lowest excited states of the ClO–H2O radical complex are calculated with complete active space self-consistent field and multireference configuration interaction and methods. A new state unique to the complex is reported.
Key concepts: Multireference configuration interaction, Complete active space, Excited state, Configuration interaction, Self consistent, Atomic physics, Field (mathematics), Chemistry