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Re: Using ZMT for diatomic calculations.

sanya
sanya@photonics.ru

Firefly reads atomic numbers and ignores element symbols. In the first example, atomic numbers are in the second column, while in the second example they are absent.

> $DATA
>O-O
>C1
>O 8 0.0 0.0 0.0
>O 8 1.3 0.0 0.0
>$END

> $DATA
>O-O
>C1
>O
>O 1 1.3
>$END

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