Excited State-Specific CASSCF Theory for the Torsion of Ethylene
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical systems of photochemical interest have yet t...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Chemical Society
2024
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