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Re: A problem in PCM/TDDFT (B3LYP1) Calculation

sanya
sanya@photonics.ru

Your molecule looks terrible. Many distances are too long to be bonds, and some fragments do not look like normal organic fragments. Check carefully whether your molecule should really look like this.

In addition, I see the following lines:

max    # of   cores/package :   8
max    # of threads/package :  16
max     cache sharing level :  16
actual # of   cores/package :   2
actual # of threads/package :   2
actual # of threads/core    :   1

and

PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS

That is, the program runs on only one processor core, which is too slow. See manuals how to run FireFly in parallel.

On Sat Dec 29 '12 5:09pm, Arshad Mehmood wrote
----------------------------------------------
>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,
>

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