D-orbital splitting with CASSCF

Thread starter PamRS
Start date Jun 11, 2024
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Splitting

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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.

Jun 11, 2024

PamRS

How can i describe the d-orbital splitting of [Cr(H2O)6]3+ using the casscf method?

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Jun 11, 2024

berkeman

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Welcome to PF.

Is this for schoolwork?

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