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Message-ID: <a00c798a0711081623j558bbb48s5cb975621eead015@mail.gmail.com>
Date: Thu, 8 Nov 2007 18:23:35 -0600
From: "Alvaro Vazquez" <vama@xanum.uam.mx>
To: "Wander, Matthew C" <matthew.wander@pnl.gov>, nwchem-users@emsl.pnl.gov
Subject: Re: [NWCHEM] small bug-COSMO
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Dear Matthe,

in the $NWCHEM_TOP/src/property/cosmo.F line 225 in an array for atomic
radii, called vdwr.
I think that is not just for Uranium. If in this array is zero, it takes 1.8,
why not to try modify the vdwr?  (and re-compile)

Thanks
Alvaro

On Nov 8, 2007 2:22 PM, Wander, Matthew C <matthew.wander@pnl.gov> wrote:

> Hi
>
> I just wanted to make people aware that the default radii in cosmo for
> Uranium is 238 not the 1.8 reported in the manual. Is this easy to fix? I
> have a 100 atom cluster and I would prefer not to have to manually enter all
> the radii.
>
> thanks very much
> matthew
>

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Dear Matthe,<br><br>in the $NWCHEM_TOP/src/property/cosmo.F line 225 in an array for atomic radii, called vdwr.  <br>I think that is not just for Uranium. If in this array is zero, it takes 1.8, why not to try modify the vdwr?&nbsp; (and re-compile) 
<br><br>Thanks<br>Alvaro<br><br><div class="gmail_quote">On Nov 8, 2007 2:22 PM, Wander, Matthew C &lt;<a href="mailto:matthew.wander@pnl.gov">matthew.wander@pnl.gov</a>&gt; wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi<br><br>I just wanted to make people aware that the default radii in cosmo for Uranium is 238 not the 1.8 reported in the manual. Is this easy to fix? I have a 100 atom cluster and I would prefer not to have to manually enter all the radii.
<br><br>thanks very much<br><font color="#888888">matthew<br></font></blockquote></div><br>

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