Jonathan Dean
Jonathan Dean
Hello, When you run > rcsfblock you will see as an output NCSF with an integer for each block. If you want to include all these configurations in the rmcdhf...
I've encountered this issue too, whilst attempting calculations on an O 2- ion. Electron config: [He]2s2 2p6. The single config calculations work with a non-default grid of NNP = 1990...
Hi @jongrumer Thank you so much for your quick reply! I've also sent a question to our HPC team so hopefully they know... I've made sure it compiles well, and...
Hi Wenxian, I understand that using core orbitals can extend this, but it doesn't help if I am trying to model inner shell physics. I'm sorry I should have stated...
Zero excitations when you are creating the list of CSFs in rcsfgenerate, or jjen (older)