Author Topic: RIDFT and "MISSING BASIS SET SPECIFICATION(S) IN $atoms" error message ...  (Read 5597 times)

turbomaster

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Q: What does this error from RIDFT mean?

MISSING BASIS SET SPECIFICATION(S) IN $atoms
BE SURE TO ADD THE REMAINING BASIS SETS !

A:               
You may have changed the $atoms data group in the control file by hand, but the lines have become confused. All the data for each atomic type must be on one line - the line is continued using a backslash, for example

$atoms
o   1-2                     \
jbas =o SVP                   \
basis =o SVP