If I run a Gaussian calculation with the following input line:
# opt=modredundant b3lyp/d95(d,p) geom=connectivity
I get the following error:
QPErr --- A syntax error was detected in the input line.
D 1 2 3 4 F
If I run the same exact job using b3lyp/3-21G I get no error. Can d95(d,p) not use fixed dihedrals at all or do I need a modification to the input line for this specific basis set?
Dear David,
Some coordinates have to be edited, energy cannot be reduced unless some coordinates are free
Regards,
Dear David,
Some coordinates have to be edited, energy cannot be reduced unless some coordinates are free
Regards,
For anyone that stumbles on this thread, this problem can be solved using Ivanova's suggestion. Removing geom=connectivity allows you to optimize using d95 with fixed dihedrals.
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