Currently, all of our codes on CNEO-DFT are written in a locally modified version of PySCF. It is open-source, and you can get it from our GitHub page.
Instruction of performing CNEO-MD is available here.
Currently, all of our codes on CNEO-DFT are written in a locally modified version of PySCF. It is open-source, and you can get it from our GitHub page.
Instruction of performing CNEO-MD is available here.