CCL:G: convering ORCA GBW file



Hi Andrei,

The answer is yes.

1. generate a molden file. Please refer to the ORCA manual about how to do this.

2. edit the molden file. Add a line
[Program] Orca

3. convert molden file to *.wfn file using Molden2AIM
http://people.smu.edu/wzou/program/index.html

Note: ECP is not supported by Molden2AIM.

Zork

On Thu, Dec 16, 2010 at 3:17 AM, asp asp99-#-yandex.ru <owner-chemistry+*+ccl.net> wrote:

Sent to CCL by: asp [asp99%%yandex.ru]
Deal CCL users,
is there a way to convet a GBW wavefunction file ganerated by ORCA program to some other format to be used for Atoms in molecules analysis (using AIMAll), for example, gaussian formated checkpoint file or AIMAll *.wfx file?

I used the orca_2mkl utility to convert gbw to mkl file. Perhaps, there is a way to use that file for further conversion?

Thank you in advance for your comments,
Andrei



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