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Tagged with ab-initio molecular-orbital-theory
4 questions
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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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GVP(PP) orbital energies?
Hartree-Fock orbital energies can be interpreted physically, e.g. in Koopmans theorem, while one cannot assign active MCSCF orbitals to energies in general. What about GVB, say for example GVB(PP) ...
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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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