qcl

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Basic documentation

2

Right now there is almost zero documentation. For example it would be useful to document the format of the template files that this program expects. I would have tried using...

Diazonium

Z-Matrix generator produces 0 degree dihedrals

1

This XYZ input: ``` 17 Cu 0.000000000 0.000000000 0.000000000 N 2.050000000 0.000000000 0.000000000 N 0.000000000 2.050000000 0.000000000 N -2.050000000 0.000000000 0.000000000 N 0.000000000 -2.050000000 0.000000000 H 0.000000000 -2.429870000 -0.989595000 H...

berquist