How to overcome the convergence error occuring during NLO calculation?

06 November 2017 1 9K Report

I have optimized a CdS cluster using BPW91 functional and obtained a ground state geometry with no imaginary frequency. But now when I am using this optimized geometry for calculation of frequency dependent nlo properties the job is terminated with an error convergence failure. I have increase scf cycle upto 2000 but not able to solve the problem, kindly help me in this matter.

Benissa Darine

dear Jyotirmoy Deb

please tell me where you find the gamma values in the output file of gaussian

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