Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


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


[ Previous ] [ Next ] [ Index ]           Tue Nov 2 '10 2:53pm
[ Reply ] [ Edit ] [ Delete ]           This message read 814 times