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6 votes

Package for computing properties of excited vibrational states

LEVEL Given a well-behaved electronic potential energy curve for a diatomic molecule, LEVEL will "automatically locate and calculate expectation values for all vibration–rotation levels". ...
Nike Dattani - No Free Time's user avatar
5 votes

Calculate spin-spin coupling based on previous GIAO calculation with Gaussian

You will have to run a new calculation to get the spin-spin constants. Gaussian computes the shielding tensor $\mathbf{\sigma}$ and spin-spin coupling constants $\mathbf{K}$ using a linear response ...
Tyberius's user avatar
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4 votes
Accepted

Rotational magnetic moment and ab-initio calculations

The ab initio calculation of hyperfine properties of molecules has been done, for example by Jeremy Hutson's group in this work, this work, and this work. Table I in the last of those papers, and ...
Nike Dattani - No Free Time's user avatar

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