[molpro-user] Molpro-user Digest, Vol 97, Issue 8

[mahesh gudem]

Dear Peter,

I am not sure which localization method you are using. We usually use
Pipek-Mezey method tolocalize the orbitals. You are right, it dumps only
the occupied orbitals to the molden file whcih is default. To visualize the
virtual orbitals through molden, you have to mention the number of orbitals
in the localization section of the input file. For example, in the case of
nitric oxide (NO), the localization section should be

{locali,pipek
occ,10
core,2
}

Hope it helps

Mahesh

On Fri, Aug 26, 2016 at 3:30 PM, <molpro-user-request at molpro.net> wrote:

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>    1. Molden plot/dump of all localized orbitals (Peter Burger)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Thu, 25 Aug 2016 14:47:45 +0200
> From: Peter Burger <burger at chemie.uni-hamburg.de>
> To: molpro-user at molpro.net
> Subject: [molpro-user] Molden plot/dump of all localized orbitals
> Message-ID:
>         <75fcf0da-f433-dcdb-354c-2ccff7d9c45f at chemie.uni-hamburg.de>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Hello,
>
> I habe localized orbitals including those which are not occupied. I then
> tried to inspect them visually from a molden file.
> It seems though, however, that Molden dumps only the occupied orbitals,
> is there a way to overcome this?
>
> Many thx in advance
>
> Peter
>
> --
> Univ.-Prof. Dr. Peter Burger
> Institut fuer Anorganische und Angewandte Chemie
> Universitaet Hamburg
> Martin-Luther-King-Platz 6
> D-20146 Hamburg
> Tel.:+49 040 42838 3662
> FAX                6097
> email: burger at chemie.uni-hamburg.de
> http://www.chemie.uni-hamburg.de/ac/burger/index.html
>
>
>
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> End of Molpro-user Digest, Vol 97, Issue 8
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-- 


Mahesh Gudem
IISER, Pune



*"NEVER JUDGE A BOOK BY ITS COVER"*
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