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Questions related from Bhargava Anusuri
I am trying to optimize a TS for H2 + CN -----> HCN/HNC + H reaction using MRCI in MOLPRO. But I am getting the following error: In QSD: Caution, approaching trap region, itrap = In QSD:...
11 March 2020 2,649 3 View
The ground state of NO splits into two spin orbit states (2pi1/2 and 2pi3/2). Does anybody know how to compute the energies of these states using either Gaussian or Molpro?
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I am trying to compute the potential energy curves of different symmetry for NO diatomic molecule using MOLPRO.
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