Bad news -- it's a Molden problem:
11 0
s 3 1.00
0.3425250900D+01 0.1543289707D+00
0.6239137300D+00 0.5353281424D+00
0.1688554000D+00 0.4446345420D+00
** 0
s 3 1.00
0.3425250900D+01 0.1543289707D+00
0.6239137300D+00 0.5353281424D+00
0.1688554000D+00 0.4446345420D+00
That ** there seems to imply the Molden has a maximum of 99 atoms it can
handle. I'm afraid there's really no way around this. You need to fix
Molden. Any chance you are using an old version? Is Molden being
maintained?
I think I can hack it, but it won't be a general hack. You will have to
make certain that all unique atoms are within the first 99 atoms. So, for
example, you will have to make sure that you don't make the first Pd atom
#100.
On Fri, Apr 6, 2012 at 5:21 AM, Vijay Gopal Chilkuri <
[email protected]> wrote:
> Hi,
>
> I have problems with the display of orbitals of large molecules in molden
> format.
>
> I am using version 12.2.19.
> It seems that the molden for similar but smaller molecules are displayed
> perfectly but when the file contains a large number of electrons or
> calculations with a large basis set they fail.
>
> I have tried to execute jmol with the option 'java -Xmx2048m -jar
> ./jmol.jar'
> but without success.
>
> I am uploading a link to a test file which I'm having problems with.
> http://dl.dropbox.com/u/22156932/test.molden.tar.gz
>
> thanks,
> Vijay
>
> --
> Master Erasmus Mundus
> Theoretical Chemistry and Computatinal Modeling
> Université Paul Sabatier, Toulouse France
>
>
>
>
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