How can I continue achieving an an increasing number of atoms for NBO analysis?

09 September 2014 0 10K Report

Hello everyone

I need to perform NBO analysis for my system having 267 atoms. I found that by increasing the MAXATM and MAXBAS in the gmsnbo.src files, I can perform this analysis. But when I keep MAXATM = 300 and MAXBAS = 3000, in the output log file I am getting orbitals with zero occupancies.

Please help how to resolve this

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