TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: Gopakumar on April 20, 2007, 01:54:13 PM

Title: Atomic Orbital Contributions to MO
Post by: Gopakumar 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

Title: Re: Atomic Orbital Contributions to MO
Post by: turbomaster on May 10, 2007, 11:06:33 PM

Hi,

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

Title: Re: Atomic Orbital Contributions to MO
Post by: christof.haettig 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