Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

actually, this question was posted several times already...
trust me! the "Search" widget is extremely useful locating related links:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3c9de8866Pzg-7015-536-00.htm

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35b4ead59Uee-6927-58-00.htm

Best regards,
Alex Granovsky


On Tue Dec 29 '09 12:36pm, Visvaldas Kairys wrote
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>Dear Sanya,

>I found that ZO1,ZH2,ZH3 and O1,H2,H3 are interchangeable indeed, since exam30.inp runs well with both EFP center names (I tried).

>However, no such luck with coordinates=cart, as in my original post: same error.

>Adding more significant digits doesn't make a difference, either.
>Regards,
>Vis

>On Wed Dec 23 '09 0:23am, sanya wrote
>-------------------------------------
>>In Firefly, atoms in H2OEF2 fragments should be named ZO1, ZH2, and ZH3 (exactly in this order), and the geometry should match the geometry stored in the EFP exactly. So, try to rename the atoms in $EFRAG group and increase the number of digits in their cartesian coordinates. And carefully check if the geometry (bond length 0.94386358 A and bond angle 106.7032704) matches exactly the geometry stored in the EFP. Though I am not sure that 8 digits are really necessary...