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Calculating the Molecular Orbitals of a Molecular State [closed]
I am performing ab initio calculations on a heteronuclear diatomic compound using the MRCI method on the MOLPRO quantum chemistry package. I obtained the molecular states of the compound but I was ...
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Ab Initio and Molecular Orbitals [closed]
What is the difference between ab initio calculations and molecular orbital theory?
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How does one calculate chemical shift in a gauge independent manner?
The literature on ab initio calculations of chemical shift in NMR experiments usually provide Lamb's and Ramsey's formulae as the solution. Yet the expressions explicitly depend on vector potential ...
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