| 10:28:43 AM PDT - Wed, May 8th 2013 |
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Niri,
Thanks so much for your help. I actually discovered that there was one problem with my input file other than the coordinates (my energy was running wild even with correct coordinates). I found that the position of my "task dft" was causing the problem. If I place "task dft" right after the end of the DFT section, as you did, it runs correctly. If I place it after the MEMORY section (as I did in the original input file that I showed), everything goes haywire.
Thank you for the corrected coordinates. Can I ask how you created them? The erroneous ones I created with Chemcraft and I am trying to figure out what I did wrong.
Best wishes,
Kenley
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