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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
22 stars 1 forks source link

Support QChem package #43

Closed shihchengli closed 1 year ago

shihchengli commented 1 year ago

Description

Enhance the RDMC with the ability to use the QChem package. By doing so, we have 3 software (i.e. Gaussian, ORCA, and QChem) supported.

Question

In general, we should provide a more flexible way to design the job variables of each calculation (opt, frqe, and irc). Everything is hardcoded now.