Ceilidh ... Re^5: Option AIMPAC does not seem to work

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Re^5: Option AIMPAC does not seem to work

Hi, dear Wenli,
I looked at the possibility of the Multiwfn program that you recommend. Yes, it is quite powerful tool, but it requires Gaussian to enter ECP-data in wfn file ... I do not have this program, unfortunately. I have only free Firefly, Gamess (USA), etc.
If Gaussian program is available, then there is no problem with the introduction of ECP-data (Gaussian generates wfx-file, there is everything you need for Aimall). If not Gaussian, then there is a problem instead wfn- or wfx-file... :-)

Nevertheless, I am interested in Multiwfn program, here collected in one place a lot of opportunities. Thank you very much for this link.
If the approximation of EDF data could be done in the Multiwfn program (either, for example, in your program Molden2aim), then the need of Gaussian would disappear...
Todd Keith writes (see http://aim.tkgristmill.com/faqs.html#ecps ), that it is not an insurmountable problem but not too simple, in my opinion.

What do you think about this? Maybe I understood something wrong, reading Multiwfn manual (unfortunately, today I had very little time for this)?

Thank you again for your response!
Best regards,
Vyacheslav
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On Thu Dec 26 '13 3:15am, Wenli Zou wrote
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>Hi Vyacheslav,

>Keith's fitting method includes a huge number of fitting data, which are difficult to exactly reproduce in other programs because of copyright. However, the recent development version of the Multiwfn program 2.3.1 (and maybe the future versions) can combine WFN and ECP together. Gaussian09.B01 or higher revision is required to generate atomic EDF data for ECP. Please refer to the Multiwfn manual (Section 5.7) for details: http://multiwfn.codeplex.com/http://multiwfn.codeplex.com/

>Best regards,
>Wenli

Thu Dec 26 '13 3:52pm

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