CalcUS brings all the necessary tools to perform quantum chemistry in a user-friendly web interface. It strives for simplicity, clarity and efficiency. This project is developed by the Legault group ...

The Quick Quantum Mechanical Spectra (Quick-QM-Spectra or QQMS) website has been developed as an easily accessible way for students (and others) to obtain spectral images and comma-separated values ...

This python package, based on PySCF, provides the semiempirical TDDFT-ris method, offering a quick and accurate calculation of TDDFT UV-vis absorption spectra. The TDDFT-ris calculation starts from a ...

Open systems aren’t inherently less secure than their proprietary counterparts, and open source code is not inherently less secure than proprietary code. Instead, Open Source Software (OSS) poses ...