From owner-chemistry ^%at%^ ccl.net Thu Dec 16 10:55:00 2010 From: "Zork Zou zorkzou++gmail.com" To: CCL Subject: CCL:G: convering ORCA GBW file Message-Id: <-43409-101216104814-18675-d+ZdTwaTG3lMTXB8NZdTZg%x%server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=0016364d2c91c8a63b049788fac3 Date: Thu, 16 Dec 2010 09:48:05 -0600 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou..gmail.com] --0016364d2c91c8a63b049788fac3 Content-Type: text/plain; charset=ISO-8859-1 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> > > --0016364d2c91c8a63b049788fac3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Andrei,

The answer is yes.

<= div>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 *.wf= n 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 3:1= 7 AM, asp asp99-#-yandex.ru <owner-chemistry+*+ccl.net<= /a>> 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 AIMA= ll), 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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