Bhargava Anusuri

4 Questions 2 Answers 0 Followers

Questions related from Bhargava Anusuri

How do I optimize a Pi state using Gaussian?

I am looking to optimize doublet Pi state of LiNO+ using gaussian by ccsd(t). Every time I optimize it is optimizing doublet Sigma state. How do I optimize the Pi state? Thanks in advance.

12 December 2015 3,978 4 View

How do I calculate parallel and perpendicular components of static dipole polarizability of a diatomic molecule?

Gaussian/Molpro gives tensor components of static dipole polarizability of a diatomic molecule. But I want to compute parallel and perpendicular components of the same so that I can compare with...

06 June 2015 7,426 0 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.

12 December 2014 6,574 1 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?

12 December 2014 3,441 2 View