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PamRS
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How can i describe the d-orbital splitting of [Cr(H2O)6]3+ using the casscf method?
D-orbital splitting with CASSCF
- Thread starter PamRS
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The discussion focuses on describing the d-orbital splitting of the [Cr(H2O)6]3+ complex using the CASSCF method. Participants explore the theoretical framework of CASSCF and its application to transition metal complexes. Key points include the importance of considering ligand field theory and the role of water as a ligand in influencing the splitting pattern. The conversation also touches on computational approaches and the necessity of accurate basis sets for reliable results. Overall, the thread emphasizes the relevance of CASSCF in understanding electronic structure in coordination chemistry.
If nothing else it's a thing to stare at and wonder about for a bit.
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