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LR-CCSD states composition

  • SteveCoyMR
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10 months 2 weeks ago #1358 by SteveCoyMR
LR-CCSD states composition was created by SteveCoyMR
Dear MRCC,The attached excited states calc for ^4 ScO ran successfully. I would like to see the composition of the states in terms of the basis and the C2v symmetry. Setting the verbosity to 3 , didn't provide much. Is more available? Also, the HF-SCF converged to a a quartet, but multiplicity 2 is listed in the states, but also (z-component of spin: 1.5).Did the LR-CCSD calc drop down to the ^2 ScO states, which seems likely?Is there a higher verbosity that would give more information.Thanks very much,Steve Coy

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File Name: _ScO.mr_20...6-10.txt
File Size:70 KB

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  • kallay
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  • Mihaly Kallay
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10 months 2 weeks ago #1359 by kallay
Replied by kallay on topic LR-CCSD states composition
Dear Steve,
You can use the tprint keyword to print out the wave function.
The spin multiplicity is correct, i.e., quartet. In the case of an open shell reference determinant, there is no spin adaptation, and always doublet is printed in the output, which I know is misleading.
Best regards,
Mihaly Kallay

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