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A problem in PCM/TDDFT (B3LYP1) Calculation

Arshad Mehmood
acrobat118@hotmail.com


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.

Regards,

This message contains the 254 kb attachment
[ phpfy6NGU ]


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