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by sobereva
11 Mar 2018, 02:59
Forum: Running Dalton
Topic: Problem of calculating SO-integrals for coordinate containing Ir
Replies: 1
Views: 1719

Problem of calculating SO-integrals for coordinate containing Ir

Dear all, Recently when I was trying to use AMFI manner to study phosphorescence rate for Ir containing coordinate, I encounter a problem. The input files and output file are attached. From the output it can be seen that calculation of the SO-integrals for light atoms have passed, but when the integ...