Cheminformatics, Chemoinformatics, Python, Quantum, Chemistry.
correlation like mp2 . It’s excessive to run your optimization with something like “mp2/aug-cc-pvdz”. It’s okay to use something cheap like HF. The last line is to print in the format we injected the coordinates with and output looks like this: H O 1 0.946285 C 2 1.399638 1 109.452715 H 3 1.087420