Author Topic: Simulated Annealing  (Read 5256 times)

Gopakumar

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Simulated Annealing
« on: April 11, 2007, 02:51:32 pm »
Hello,

   I would like to perform a simulated annealing for my system... Can turbomole perform it?

if yes, is there any tutorial, or 'example input files for some simple molecule'... so that I can test and learn how to perform it...

any help is much appreciated...

-gopan
"Nothing exists but atoms and empty space; everything else is opinion"
-Demokritos

uwe

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Re: Simulated Annealing
« Reply #1 on: April 12, 2007, 10:47:51 am »
Hi,

this is described in the Turbomole tutorial:

http://www.cosmologic.de/QuantumChemistry/tb-documentation.html

Chapter 7.5, page 41/42.

The tutorial that has been shipped with Turbomole 5.9 contains a wrong annealing factor, please download the latest version from the web site given above.

Regards,

Uwe

Gopakumar

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Re: Simulated Annealing
« Reply #2 on: April 12, 2007, 01:11:31 pm »
thank you very much... it is very useful....
"Nothing exists but atoms and empty space; everything else is opinion"
-Demokritos