Gaussian98 question
- From: Joey Harriman <s808o (- at -) unb.ca>
- Subject: Gaussian98 question
- Date: Tue, 29 Apr 2003 11:31:03 -0300
Hi,
I am trying to do a geometry optimization in Gaussian 98 on an organic salt.
I am using a N3 azide (ionized) and a imidazolium salt (ionized). To date I
have done the following:
1. Found a crystal packing structure of a very similar azide salt.
2. Recreated the packing scheme with my molecules in MOE (roughly the same
distance and orientation between molecules) and saved this as a PDB file.
3. I converted the PDB into a new Zmap in Gaussian and did the optimization
at the HF/STO-3G level.
This is where my results become weird. The resulting optimized structure has
formed a nonsensical covalent bond to the imidazolium ring. Any suggestions?
Is there a specific way to treat salts in G98W? Any help would
be greatly appreciated.
Thanks,
Joey Harriman
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Joey Harriman
MSc Computational Chemistry
Toole Hall Room 228
Dept. of Chemistry
University of New Brunswick
Bag Service # 45222
E3B 6E2
454-1173 or 449-2543
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