Complete Active Space
Key Facts
Abbreviation
CAS
Pronunciation
/kəmˈplit ˈæktɪv speɪs/
Category
Miscellaneous
Related Field
Construction
Examples in Context
- We use the complete active space self-consistent field method to investigate the photo-induced charge-separated excited states and the electron transfer transition of the electron donor-acceptor complex in the present work.
- Furthermore, some computational methods of quantum chemistry such as density functional theory ( DFT ), configuration interaction ( CI ) and complete active space self-consistent field ( CASSCF ) method are introduced.
- The complete active space self-consistent field ( CASSCF ) calculations have been preformed to these systems to clarify the spin states of them.
Other meanings of CAS
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