feat: added zMatrix option to build te GJF input file.

Mateus-RB / MoleKing

MoleKing is a python module for chemists aiming to add common principles to python. This module adds new types of python variables, MoleKing_Molecule; MoleKing_Atom; MoleKing_SupraMolecule, and MoleKing_Output, alongside many features considered common knowledge among chemists.

MIT License

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feat: added zMatrix option to build te GJF input file. #69

Closed phfmatias closed 9 months ago

phfmatias commented 9 months ago

added a bool option in toGJF that allow the use of ZMatrix instead of cartesian coordinates.

void Molecule::toGJF(string fileName, string method, string basis, string addKeywords, string endKeywords, int charge, int multiplicity, bool zmatrix){

PS: Moleking cant build a Molecule from ZMatrix yet.