Gaussian 94 DFT & Opt Problems.



 Hi -- I have encountered several strange errors in Gaussian 94 which I
 was wondering if anyone else may have encountered and perhaps fixed.
 First, when performing BPW91 DFT calculations, I often receive a
 "Spurious electron density" error which is not rectified by switching
 SCF
 methods.  Often this happens in potential energy scans, where one
 structure will give an error while a closely related structure will
 converge without difficulty.
 Second, during geometry optimizations with frozen redundant internal
 coordinates, Gaussian will crash without *any* error message wahtsoever.
 I'm running the package on a Power Challenge system with a very large
 memory limit (.5 Gb) so, I'm fairly sure this crash is not due to memory
 limitations even thought I'm using a big (~20 atoms) molecule with lots
 of added, frozen internal coordinates.
 Finally, (this is moer of a question) why does Gaussian ignore the
 frozen redundant coordinates in the followin .COM file? :
 %chk=output.chk
 #BPW91/6-311+G(d,p) Opt=AddRedundant Test
 A Title
 0 1
 Cartesian Coordinates
 (also tried it with Z-matrix)
 1 0 0.96 F
 It does not freeze the distance between atoms 1 and 0 at 0.96 A during
 the optimization.
 Thanks for your help!
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 Nathan Baker * baker ( ( at ) ) terminator.chem.uiowa.edu
 Objects in Mir are closer than they appear.
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