> Bottom line: we need to work on this, and not just complain about a naive
> request. And we need to thank Eric for bringing this to our attention.
Agreed it would be useful to add a more robust SCF routine to SQM for such
systems but I would still be 'very' wary of anything involving semiempirical
charge derivation involving phosphates. What about some kind of 'failover'
approach that would switch to HF/6-31G* if the semiempirical calculation
failed? Or did not lie within some kind of success criteria?
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Thu Jan 20 2011 - 17:00:02 PST
