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Author Topic: Atomic Orbital Contributions to MO  (Read 8225 times)

Gopakumar

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Atomic Orbital Contributions to MO
« on: April 20, 2007, 01:54:13 PM »
Hello,

   Is it possible to extract the 'atomic orbital contribution to the MOs' from a turbomole computation? Is there any scripts or utility which performs this and is available some where? I know that tm2molden generates the molden.input file, which contains this information, but I don't know the format they use.
Any help is much appreciated.

thank you very much in advance

-gopan
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turbomaster

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Re: Atomic Orbital Contributions to MO
« Reply #1 on: May 10, 2007, 11:06:33 PM »
Hi,

what would you like to get exactly? The orbital coefficients of individual basis functions?
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christof.haettig

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Re: Atomic Orbital Contributions to MO
« Reply #2 on: May 13, 2007, 02:37:27 PM »
The format of the molden input file is described in detail on the molden web page:
http://www.cmbi.ru.nl/molden/molden_format.html
Christof
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