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A problem in PCM/TDDFT (B3LYP1) Calculation
Dear Firefly Team,
I am working on PCM/TDDFT calculations of a natural product using B3LYP1. I have optimized its geometry. But when I start PCM/TDDFT, the Calculations stop without any information. The output file ends with:
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
I have been trying for last three days but it ends at the same position.
Please help me if possible as I really need it badly. Both input and output files are attached herewith. I am anxiously waiting for your reply.
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[ phpfy6NGU ]
Sat Dec 29 '12 5:09pm
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