Dear Developers and Users,
I am computing energies for optimized MCSCF wavefunction for Ta2 of various electronic states. For the converged CI vector of the optimized wavefunction, NWChem provides the following output.
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Converged CI vector
Index Coefficient Config. Occupation
331729 -0.02590212 2 3 4 6 11 1 2 3 4 8
516877 0.02590212 1 3 4 6 11 1 2 3 4 9
93032 -0.04442725 2 3 4 6 8 1 2 3 4 11
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Can somebody please help me out in understanding the numbers listed below the column "Config. Occupation" in terms of occupation of orbitals in MOs, for example, 1sigmag**2 1sigmau**2......piu**2....etc. (for D2h symmetry)? 10 active electrons are distributed among 0 active orbitals. Do the orbital indices are the same expressed in the order listed under "Analysis of MCSCF natural orbitals". I also do not see if "Active orbitals" listed separately with their energies in the output. Please let me know in case there exists any document(s) regarding the same.
Thanks in advance.
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