Good day..

To use MOLEKEL for visualization - solution is simple. You have to
modify the output file.
1) transfer TAPE41 to ASCII format file (let's say orbitals.out)
2) open this file with text editor WHICH SUPPORT VERY LARGE FILES (to
prevent cutting the data)
My personal preference in this case is NEdit, but is just the personal
choice.
3) make search for something like SCF_A_
4) first it will find a few very short sections, then will find a
section with an eigenvalues and then it will go to numerical orbital
descriptions.
When you will see the piece of text which would look something like that:
_____________________________
(A lot of numbers here)

SCF_A_A
36
(A lot of numbers here)
_____________________________
it means you are in the right place and looking at numerical section of
orbital 36 A.
5) Now you have to change the SCF part to SCF_A_A36
And then in molekel you have to try to load SCF_A_A36 orbitals.

I know that this explanation might be not the best, i hope it shows at
least what to look for.
Might be somebody could write a simple converter someday...

Best regards,

Ilia Korobkov

Alvin Chang wrote:

> Good question! I'm not familiar with gopenmol,although.
>
> Molekel is a good choice to see the geom and freq.However .it's
> unavailable to visualize molecular orbitals (MO) created in ADF2004
> and newer 2005 ,for the output structure has changed from ADF2002 to
> 2004 while molekel was designde for ADF2002.
>
> It's said that there still exits a solution; unfortunately, I don't konw.
>
> best regards to all.
>
>
> On 12/23/05, *Yong Wang (王永)* <wangyong_at_dicp.ac.cn
> <mailto:wangyong_at_dicp.ac.cn>> wrote:
>
> Dear all,
>
> Could anyone kindly tell me how to visualize molecular orbitals
> (MO) with gopenmol? it seems that just geometry can be visualized.
>
> Thanks in advance!
> Best Wishes!
>
> Yours, sincerely
> Yong Wang
> 14:59:03 on 2005-12-23
> -----------------------------------------------------------------------------
> BOX:
> Yong Wang
> Ph.D. student of Prof. Keli Han
> Theoretical and Computational Chemistry Center
> State Key Lab. of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics, the Chinese Academy of
> Sciences
> Dalian 116023, P. R. China
>
> E-mail&Homepage:
> wangyong_at_dicp.ac.cn <mailto:wangyong_at_dicp.ac.cn>
> http://www.beam.dicp.ac.cn/groupmem/personal/ywang/ywang.htm
> <http://www.beam.dicp.ac.cn/groupmem/personal/ywang/ywang.htm>
>
> -----------------------------------------------------------------------------
>
>
>
>
> --
> so let us be up and doing
> with a heart for any fate
> still pursuing and still achieving
> learn to labor and to wait
Received on 2005-12-23 16:15:39