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$ECP format

Masoud Nahali
masoudnahali@gmail.com



Hi

the formal $ECP section format as written in the manual is:

$ECP
C-ECP SBKJC
H-ECP NONE
O-ECP SBKJC
O-ECP
H-ECP NONE
$END

as I have checked the latest version of FF it can read the following format too !!

$ECP
C SBKJC
H NONE
O SBKJC
O
H NONE
$END

so as it seems there is really no need to add the extra "-ECP" for each atom ? If it is correct please let everybody knows about it since it makes the FF input files more simple than before. Sincerely Yours, m

Best Wishes
Masoud Nahali
SUT


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