I solved it Thanks so much
--- On Wed, 29/7/09, s. Bill <s_bill36.yahoo.co.uk> wrote:
From: s. Bill <s_bill36.yahoo.co.uk>
Subject: [AMBER] RED.III: Invalid Optimization OUTPUT
To: "AMBER" <amber.ambermd.org>
Date: Wednesday, 29 July, 2009, 8:37 AM
Dear AMBER
I am using RED.III to generate my molecular charges. I optimized my molecule using Gaussian 03 and then trying to assign the charges only unsing resp. I changed the name of my output file to Mol_red1.log and then switched off Opt_Calc in the Main Program in RED-vIII.2.pl file.
When I run the program it gives the folloing error:
* Selected optimization output *
GAUSSIAN
Invalid optimization OUTPUT !
According to the tutorials, this error is returned to Frequency calculations in the output file, but I didn't calculated the frequency, I used the following route in my Gaussain job:
#P HF/6-31G* Opt=Tight GFInput GFPrint SCF(Conver=8) Test
Any help please
Thanks in Advance
Bill
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Received on Wed Aug 19 2009 - 19:40:17 PDT
