AMBER Archive (2009)

Subject: [AMBER] RED.III: Invalid Optimization OUTPUT

From: s. Bill (s_bill36_at_yahoo.co.uk)
Date: Wed Jul 29 2009 - 03:37:27 CDT

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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