|
CNDO/2 Calculation
Please drop only atomic part of MOPAC XYZ
file. H,Li-F, Na-Cl Atom.
Cntl+Drag Rotate,
Shift+Drag Mag,
Cntl+shift+drag Rotate
Z
Ex. Acetone ( Please copy and paste to
above Text Area )
C 0.000000 1 0.000000 1 0.000000 1
H -0.367700 1 1.027700 1 0.000000 1
H -0.367700 1 -0.513800 1 -0.890000 1
H -0.367700 1 -0.513800 1 0.890000 1
C 1.340000 1 0.000002 1 0.000000 1
C 2.050003 1 1.229756 1 0.000000 1
H 3.123867 1 1.034341 1 0.000000 1
H 1.788891 1 1.805094 1 -0.890000 1
H 1.788891 1 1.805094 1 0.890000 1
O 1.940006 1 -1.039225 1 0.000000 1
(No space, no Tab and
no Return at the end of file) |