Problem with NBO calculation for the Ce3O6-AgO-Cu cluster?

27 December 2022 0 3K Report

Hi All,

I encountered the following problem when trying to perform NBO calculation with Gaussian 16 software for the cluster Ce3O7AgCu in the gas phase: the calculation was terminated with the error message

" Analyzing the SCF density

Job title: Ce3O6 cluster + Ag-O + Cu, 0 1, isomer 3

Storage needed: 1065589 in NPA, 1418178 in NBO ( 167771272 available)

Inconsistency: RyDiag gets NKeep

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