Programming Projects

Geometry Analysis

The following programming project was originally developed by Yukio Yamaguchi at the Center for Computational Chemistry at the University of Georgia.

Notes notes.pdf

Carbon dioxide CO₂
Cartesian coordinates co2.xyz
Reference output co2.ref

Methyl chloride CH₃Cl
Cartesian coordinates ch3cl.xyz
Reference output ch3cl.ref

Ammonia NH₃
Cartesian coordinates nh3.xyz
Reference output nh3.ref

Methane CH₄
Cartesian coordinates ch4.xyz
Reference output ch4.ref

Water H₂O
Cartesian coordinates h2o.xyz
Reference output h2o.ref

Ethene C₂H₄
Cartesian coordinates c2h4.xyz
Reference output c2h4.ref

(S)-methyloxirane C₃H₆O
Cartesian coordinates smo.xyz
Reference output smo.ref