Bhargava Anusuri

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Questions related from Bhargava Anusuri

Error in optimization of a TS in MOLPRO. How to resolve?

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 2,643 3 View

How do I compute Spin-Orbit coupling in a diatomic molecule(e.g. NO) using MOLPRO?

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?

30 December 2014 9,640 1 View

How do I compute the energy of a delta state of a diatomic molecule (e.g. NO) using MOLPRO?

I am trying to compute the potential energy curves of different symmetry for NO diatomic molecule using MOLPRO.

01 December 2014 6,640 1 View