Bhavnesh Jangid

I am running a HF for system having the Ce, On assigning the 'def2-SVP' or even 'CC-PVDZ' to Ce atom it is throwing this error. While the same input is...

Question: Spin-orbit coupling Availability

1

Hello, I am a new user of CP2K and am interested in exploring the functionalities available for spin-orbit coupling (SOC) interactions. I understand that GTH_SOC_POTENTIALS are available in CP2K and...

Angular momentum integral

4

Is it possible to calculate the angular momentum integral with libcint? For example, I have highly paramagnetic TM-Complex, where the unpair electrons are localized on metal center, then using that...