Jyotirmoy Deb

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Questions related from Jyotirmoy Deb

How to identify the transition (whether σ -σ* or π -π*) between donor NBO and acceptor NBO in NBO analysis?

In the Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis I am not able to identify the transition (whether σ -σ* or π -π*) between donor NBO and acceptor NBO. Kindly help me...

05 May 2018 5,060 1 View

How to calculate Second Order Hyperpolarizability (Gamma) both for static and frequency dependent using Gaussian 09?

I have used following keyword in the route section "polar=(DCSHG,Cubic) CPHF=RdFreq" and frequency 0.0428 a.u. In the output I have obtained alpha and beta values but how can I obtained gamma...

05 May 2017 7,300 8 View